(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C20H21N9O7S3 — CID 173423012

About (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173423012) has the molecular formula C20H21N9O7S3 and a molecular weight of 595.65 g/mol. Its IUPAC name is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173423012
• Molecular Formula: C20H21N9O7S3
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.07
• IUPAC Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: C#CCON=C(C(=O)NC1C(=O)N2CC(C(=O)O)(C(CCO)Sc3nn[nH]n3)CS[C@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C20H21N9O7S3/c1-2-5-36-26-12(10-6-37-18(22-10)21-9-31)14(32)23-13-15(33)29-7-20(17(34)35,8-38-16(13)29)11(3-4-30)39-19-24-27-28-25-19/h1,6,9,11,13,16,30H,3-5,7-8H2,(H,23,32)(H,34,35)(H,21,22,31)(H,24,25,27,28)/t11?,13?,16-,20?/m1/s1
• InChIKey: PHOODFBWSWWLJL-ICYXYLKFSA-N
• XLogP: -1.41
• TPSA: 224.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173423012) is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is C#CCON=C(C(=O)NC1C(=O)N2CC(C(=O)O)(C(CCO)Sc3nn[nH]n3)CS[C@H]12)c1csc(NC=O)n1.

What is the InChIKey of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is PHOODFBWSWWLJL-ICYXYLKFSA-N. The full InChI is InChI=1S/C20H21N9O7S3/c1-2-5-36-26-12(10-6-37-18(22-10)21-9-31)14(32)23-13-15(33)29-7-20(17(34)35,8-38-16(13)29)11(3-4-30)39-19-24-27-28-25-19/h1,6,9,11,13,16,30H,3-5,7-8H2,(H,23,32)(H,34,35)(H,21,22,31)(H,24,25,27,28)/t11?,13?,16-,20?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 595.65 g/mol, XLogP of -1.41, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173423012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).