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5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[2-(3,5-dichloro-4-oxo-1(4H)-pyridinyl)acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-,(6R,7R)- (56187-47-4)

Identification
Name:5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[2-(3,5-dichloro-4-oxo-1(4H)-pyridinyl)acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-,(6R,7R)-
Synonyms:5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(3,5-dichloro-4-oxo-1(4H)-pyridinyl)acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-,(6R,7R)- (9CI);5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(3,5-dichloro-4-oxo-1(4H)-pyridinyl)acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-,(6R-trans)-;Cefazedone;Refosporen;
CAS:56187-47-4
EINECS: 264-293-9
Molecular Formula: C18H15Cl2N5O5S3
Molecular Weight: 548.44
InChI: InChI=1/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1
Molecular Structure: (C18H15Cl2N5O5S3) 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(3,5-dichloro-4-oxo-1(4H)-pyridinyl)acetyl]...
Properties
Transport:5kgs
Density:1.78 g/cm3
Refractive index:1.719
Solubility: Appearance:White to yellowish white powder
Transport Information:5kgs
Hazard Symbols:UN NO.
particular:particular
Appearance:White to yellowish white powder
Specification:

The Cefazedone with the CAS number 56187-47-4 is also called 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[2-(3,5-dichloro-4-oxo-1(4H)-pyridinyl)acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-,(6R,7R)-. The IUPAC name is (6R,7R)-7-[[2-(3,5-dichloro-4-oxopyridin-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. Its molecular formula is C18H15Cl2N5O5S3.

The properties of the chemical are: (1)ACD/LogP: 0.92; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -1.96; (4)ACD/LogD (pH 7.4): -2.79; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 191.85 Å2; (13)Index of Refraction: 1.76; (14)Molar Refractivity: 126.33 cm3; (15)Molar Volume: 306.7 cm3; (16)Polarizability: 50.08×10-24cm3; (17)Surface Tension: 102.2 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)CN/3/C=C(/Cl)C(=O)C(\Cl)=C\3)CSc4nnc(s4)C)C(=O)O
(2)InChI: InChI=1/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1
(3)InChIKey: VTLCNEGVSVJLDN-MLGOLLRUBC

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