sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H15N6NaO8S2 — CID 88598907

About sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88598907) has the molecular formula C19H15N6NaO8S2 and a molecular weight of 542.49 g/mol. Its IUPAC name is sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88598907
• Molecular Formula: C19H15N6NaO8S2
• Molecular Weight: 542.49 g/mol
• Exact Mass: 542.03
• IUPAC Name: sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C=Cc3ccc([N+](=O)[O-])o3)CS[C@@H]12)c1csc(N)n1.[Na+]
• InChI: InChI=1S/C19H16N6O8S2.Na/c1-32-23-12(10-7-35-19(20)21-10)15(26)22-13-16(27)24-14(18(28)29)8(6-34-17(13)24)2-3-9-4-5-11(33-9)25(30)31;/h2-5,7,13,17H,6H2,1H3,(H2,20,21)(H,22,26)(H,28,29);/q;+1/p-1/t13?,17-;/m0./s1
• InChIKey: PQDAXKKPIWKRPU-LPQWCSLBSA-M
• XLogP: -3.30
• TPSA: 206.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88598907) is sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C=Cc3ccc([N+](=O)[O-])o3)CS[C@@H]12)c1csc(N)n1.[Na+].

What is the InChIKey of sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PQDAXKKPIWKRPU-LPQWCSLBSA-M. The full InChI is InChI=1S/C19H16N6O8S2.Na/c1-32-23-12(10-7-35-19(20)21-10)15(26)22-13-16(27)24-14(18(28)29)8(6-34-17(13)24)2-3-9-4-5-11(33-9)25(30)31;/h2-5,7,13,17H,6H2,1H3,(H2,20,21)(H,22,26)(H,28,29);/q;+1/p-1/t13?,17-;/m0./s1.

What are the key properties of sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 542.49 g/mol, XLogP of -3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88598907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).