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

C16H17N6NaO7S2 — CID 173339298

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

sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173339298) has the molecular formula C16H17N6NaO7S2 and a molecular weight of 492.47 g/mol. Its IUPAC name is sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-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]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173339298
• Molecular Formula: C16H17N6NaO7S2
• Molecular Weight: 492.47 g/mol
• Exact Mass: 492.05
• IUPAC Name: sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: NC(=O)OCC=CC1(C(=O)[O-])CS[C@@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N2C1.[Na+]
• InChI: InChI=1S/C16H18N6O7S2.Na/c17-14-19-7(4-30-14)8(21-28)10(23)20-9-11(24)22-5-16(13(25)26,6-31-12(9)22)2-1-3-29-15(18)27;/h1-2,4,9,12,28H,3,5-6H2,(H2,17,19)(H2,18,27)(H,20,23)(H,25,26);/q;+1/p-1/t9?,12-,16?;/m1./s1
• InChIKey: DDPCUPPGGUSOJY-PAYIXSRBSA-M
• XLogP: -5.30
• TPSA: 213.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.47
LogP ≤ 5	-5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-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]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173339298) is sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-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]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-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]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is NC(=O)OCC=CC1(C(=O)[O-])CS[C@@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N2C1.[Na+].

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

The InChIKey is DDPCUPPGGUSOJY-PAYIXSRBSA-M. The full InChI is InChI=1S/C16H18N6O7S2.Na/c17-14-19-7(4-30-14)8(21-28)10(23)20-9-11(24)22-5-16(13(25)26,6-31-12(9)22)2-1-3-29-15(18)27;/h1-2,4,9,12,28H,3,5-6H2,(H2,17,19)(H2,18,27)(H,20,23)(H,25,26);/q;+1/p-1/t9?,12-,16?;/m1./s1.

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

sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 492.47 g/mol, XLogP of -5.30, 7 rotatable bonds, 4 hydrogen bond donors, and 12 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]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173339298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).