(6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C15H13ClN4O6S2 — CID 173414780

About (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173414780) has the molecular formula C15H13ClN4O6S2 and a molecular weight of 444.88 g/mol. Its IUPAC name is (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173414780
• Molecular Formula: C15H13ClN4O6S2
• Molecular Weight: 444.88 g/mol
• Exact Mass: 444.00
• IUPAC Name: (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: O=CNc1nc(C(=O)C(=O)NC2C(=O)N3CC(C=CCl)(C(=O)O)CS[C@H]23)cs1
• InChI: InChI=1S/C15H13ClN4O6S2/c16-2-1-15(13(25)26)4-20-11(24)8(12(20)28-5-15)19-10(23)9(22)7-3-27-14(18-7)17-6-21/h1-3,6,8,12H,4-5H2,(H,19,23)(H,25,26)(H,17,18,21)/t8?,12-,15?/m1/s1
• InChIKey: AVSYMTPLHNSJMG-UEMDCWBHSA-N
• XLogP: 0.12
• TPSA: 145.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.88
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173414780) is (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=CNc1nc(C(=O)C(=O)NC2C(=O)N3CC(C=CCl)(C(=O)O)CS[C@H]23)cs1.

What is the InChIKey of (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is AVSYMTPLHNSJMG-UEMDCWBHSA-N. The full InChI is InChI=1S/C15H13ClN4O6S2/c16-2-1-15(13(25)26)4-20-11(24)8(12(20)28-5-15)19-10(23)9(22)7-3-27-14(18-7)17-6-21/h1-3,6,8,12H,4-5H2,(H,19,23)(H,25,26)(H,17,18,21)/t8?,12-,15?/m1/s1.

What are the key properties of (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 444.88 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173414780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).