(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H21N9O6S3 — CID 88722111

About (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88722111) has the molecular formula C21H21N9O6S3 and a molecular weight of 591.66 g/mol. Its IUPAC name is (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88722111
• Molecular Formula: C21H21N9O6S3
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.08
• IUPAC Name: (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C#CCN1C=NN(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOCC=C)c4csc(NC=O)n4)[C@@H]3SC2)N1
• InChI: InChI=1S/C21H21N9O6S3/c1-3-5-28-10-23-30(27-28)39-8-12-7-37-19-15(18(33)29(19)16(12)20(34)35)25-17(32)14(26-36-6-4-2)13-9-38-21(24-13)22-11-31/h1,4,9-11,15,19,27H,2,5-8H2,(H,25,32)(H,34,35)(H,22,24,31)/t15?,19-/m0/s1
• InChIKey: ZEEZQDXCHWIJHR-FUBQLUNQSA-N
• XLogP: -0.38
• TPSA: 181.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	4
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88722111) is (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C#CCN1C=NN(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOCC=C)c4csc(NC=O)n4)[C@@H]3SC2)N1.

What is the InChIKey of (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZEEZQDXCHWIJHR-FUBQLUNQSA-N. The full InChI is InChI=1S/C21H21N9O6S3/c1-3-5-28-10-23-30(27-28)39-8-12-7-37-19-15(18(33)29(19)16(12)20(34)35)25-17(32)14(26-36-6-4-2)13-9-38-21(24-13)22-11-31/h1,4,9-11,15,19,27H,2,5-8H2,(H,25,32)(H,34,35)(H,22,24,31)/t15?,19-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 591.66 g/mol, XLogP of -0.38, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88722111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).