sodium (6R,7S)-7-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H17N4NaO7S4 — CID 70581612

About sodium (6R,7S)-7-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7S)-7-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70581612) has the molecular formula C19H17N4NaO7S4 and a molecular weight of 564.62 g/mol. Its IUPAC name is sodium (6R,7S)-7-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7S)-7-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70581612
• Molecular Formula: C19H17N4NaO7S4
• Molecular Weight: 564.62 g/mol
• Exact Mass: 563.99
• IUPAC Name: sodium (6R,7S)-7-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO[C@@]1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@@H]21.[Na+]
• InChI: InChI=1S/C19H18N4O7S4.Na/c1-8-21-22-18(34-8)33-7-10-6-32-17-19(30-2,16(29)23(17)12(10)15(27)28)20-13(24)11(14(25)26)9-3-4-31-5-9;/h3-5,11,17H,6-7H2,1-2H3,(H,20,24)(H,25,26)(H,27,28);/q;+1/p-1/t11?,17-,19+;/m1./s1
• InChIKey: IAQNWHSQUQKHQT-MLDQHYRGSA-M
• XLogP: -2.75
• TPSA: 161.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7S)-7-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7S)-7-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70581612) is sodium (6R,7S)-7-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R,7S)-7-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R,7S)-7-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@@]1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@@H]21.[Na+].

What is the InChIKey of sodium (6R,7S)-7-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IAQNWHSQUQKHQT-MLDQHYRGSA-M. The full InChI is InChI=1S/C19H18N4O7S4.Na/c1-8-21-22-18(34-8)33-7-10-6-32-17-19(30-2,16(29)23(17)12(10)15(27)28)20-13(24)11(14(25)26)9-3-4-31-5-9;/h3-5,11,17H,6-7H2,1-2H3,(H,20,24)(H,25,26)(H,27,28);/q;+1/p-1/t11?,17-,19+;/m1./s1.

What are the key properties of sodium (6R,7S)-7-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R,7S)-7-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 564.62 g/mol, XLogP of -2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7S)-7-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70581612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).