(6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-4-benzhydryl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H25N9O5S3 — CID 173088833

About (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-4-benzhydryl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-4-benzhydryl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173088833) has the molecular formula C28H25N9O5S3 and a molecular weight of 663.77 g/mol. Its IUPAC name is (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-4-benzhydryl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-4-benzhydryl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173088833
• Molecular Formula: C28H25N9O5S3
• Molecular Weight: 663.77 g/mol
• Exact Mass: 663.11
• IUPAC Name: (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-4-benzhydryl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nnc(N)s3)C(C(c3ccccc3)c3ccccc3)C[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C28H25N9O5S3/c1-42-35-19(22-32-26(29)45-36-22)23(38)31-18-16-12-15(17(13-8-4-2-5-9-13)14-10-6-3-7-11-14)21(43-28-34-33-27(30)44-28)20(25(40)41)37(16)24(18)39/h2-11,15-18H,12H2,1H3,(H2,30,33)(H,31,38)(H,40,41)(H2,29,32,36)/t15?,16-,18+/m1/s1
• InChIKey: AFYLPRXGUIOGFO-IDCZIQLBSA-N
• XLogP: 2.54
• TPSA: 211.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.77
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-4-benzhydryl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-4-benzhydryl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173088833) is (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-4-benzhydryl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-4-benzhydryl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-4-benzhydryl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nnc(N)s3)C(C(c3ccccc3)c3ccccc3)C[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-4-benzhydryl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AFYLPRXGUIOGFO-IDCZIQLBSA-N. The full InChI is InChI=1S/C28H25N9O5S3/c1-42-35-19(22-32-26(29)45-36-22)23(38)31-18-16-12-15(17(13-8-4-2-5-9-13)14-10-6-3-7-11-14)21(43-28-34-33-27(30)44-28)20(25(40)41)37(16)24(18)39/h2-11,15-18H,12H2,1H3,(H2,30,33)(H,31,38)(H,40,41)(H2,29,32,36)/t15?,16-,18+/m1/s1.

What are the key properties of (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-4-benzhydryl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-4-benzhydryl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 663.77 g/mol, XLogP of 2.54, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-4-benzhydryl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173088833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).