sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C16H14N7NaO5S3 — CID 173375847

About sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173375847) has the molecular formula C16H14N7NaO5S3 and a molecular weight of 503.52 g/mol. Its IUPAC name is sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173375847
• Molecular Formula: C16H14N7NaO5S3
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.01
• IUPAC Name: sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: Nc1nc(C(=NO)C(=O)NC2C(=O)N3CC(C=Cc4csnn4)(C(=O)[O-])CS[C@H]23)cs1.[Na+]
• InChI: InChI=1S/C16H15N7O5S3.Na/c17-15-18-8(4-29-15)9(21-28)11(24)19-10-12(25)23-5-16(14(26)27,6-30-13(10)23)2-1-7-3-31-22-20-7;/h1-4,10,13,28H,5-6H2,(H2,17,18)(H,19,24)(H,26,27);/q;+1/p-1/t10?,13-,16?;/m1./s1
• InChIKey: UOPBFJXWFYVZJJ-GCXHBBRWSA-M
• XLogP: -4.39
• TPSA: 186.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	-4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173375847) is sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is Nc1nc(C(=NO)C(=O)NC2C(=O)N3CC(C=Cc4csnn4)(C(=O)[O-])CS[C@H]23)cs1.[Na+].

What is the InChIKey of sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is UOPBFJXWFYVZJJ-GCXHBBRWSA-M. The full InChI is InChI=1S/C16H15N7O5S3.Na/c17-15-18-8(4-29-15)9(21-28)11(24)19-10-12(25)23-5-16(14(26)27,6-30-13(10)23)2-1-7-3-31-22-20-7;/h1-4,10,13,28H,5-6H2,(H2,17,18)(H,19,24)(H,26,27);/q;+1/p-1/t10?,13-,16?;/m1./s1.

What are the key properties of sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 503.52 g/mol, XLogP of -4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173375847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).