(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4,5-bis[(2-chloroacetyl)oxy]-2-methylbenzoyl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H25Cl2N9O12S3 — CID 57252160

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4,5-bis[(2-chloroacetyl)oxy]-2-methylbenzoyl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4,5-bis[(2-chloroacetyl)oxy]-2-methylbenzoyl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57252160) has the molecular formula C32H25Cl2N9O12S3 and a molecular weight of 894.71 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4,5-bis[(2-chloroacetyl)oxy]-2-methylbenzoyl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4,5-bis[(2-chloroacetyl)oxy]-2-methylbenzoyl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57252160
• Molecular Formula: C32H25Cl2N9O12S3
• Molecular Weight: 894.71 g/mol
• Exact Mass: 893.02
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4,5-bis[(2-chloroacetyl)oxy]-2-methylbenzoyl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC(=O)c4cc(OC(=O)CCl)c(OC(=O)CCl)cc4C)c4csc(N)n4)[C@H]3SC2)n2nc(C(=O)O)nc2n1
• InChI: InChI=1S/C32H25Cl2N9O12S3/c1-11-3-16(53-19(44)6-33)17(54-20(45)7-34)5-14(11)30(52)55-41-21(15-10-58-31(35)37-15)25(46)38-22-26(47)42-23(28(48)49)13(9-57-27(22)42)8-56-18-4-12(2)36-32-39-24(29(50)51)40-43(18)32/h3-5,10,22,27H,6-9H2,1-2H3,(H2,35,37)(H,38,46)(H,48,49)(H,50,51)/t22-,27-/m1/s1
• InChIKey: CVGFFMFDSWTJPB-AJTFRIOCSA-N
• XLogP: 1.86
• TPSA: 297.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.71
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4,5-bis[(2-chloroacetyl)oxy]-2-methylbenzoyl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4,5-bis[(2-chloroacetyl)oxy]-2-methylbenzoyl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57252160) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4,5-bis[(2-chloroacetyl)oxy]-2-methylbenzoyl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4,5-bis[(2-chloroacetyl)oxy]-2-methylbenzoyl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4,5-bis[(2-chloroacetyl)oxy]-2-methylbenzoyl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC(=O)c4cc(OC(=O)CCl)c(OC(=O)CCl)cc4C)c4csc(N)n4)[C@H]3SC2)n2nc(C(=O)O)nc2n1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4,5-bis[(2-chloroacetyl)oxy]-2-methylbenzoyl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CVGFFMFDSWTJPB-AJTFRIOCSA-N. The full InChI is InChI=1S/C32H25Cl2N9O12S3/c1-11-3-16(53-19(44)6-33)17(54-20(45)7-34)5-14(11)30(52)55-41-21(15-10-58-31(35)37-15)25(46)38-22-26(47)42-23(28(48)49)13(9-57-27(22)42)8-56-18-4-12(2)36-32-39-24(29(50)51)40-43(18)32/h3-5,10,22,27H,6-9H2,1-2H3,(H2,35,37)(H,38,46)(H,48,49)(H,50,51)/t22-,27-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4,5-bis[(2-chloroacetyl)oxy]-2-methylbenzoyl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4,5-bis[(2-chloroacetyl)oxy]-2-methylbenzoyl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 894.71 g/mol, XLogP of 1.86, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4,5-bis[(2-chloroacetyl)oxy]-2-methylbenzoyl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57252160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).