trisodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxylatoethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3-hydroxy-4-oxidophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H17N6Na3O11S4 — CID 173394491

About trisodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxylatoethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3-hydroxy-4-oxidophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

trisodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxylatoethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3-hydroxy-4-oxidophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173394491) has the molecular formula C26H17N6Na3O11S4 and a molecular weight of 786.69 g/mol. Its IUPAC name is trisodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxylatoethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3-hydroxy-4-oxidophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: trisodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxylatoethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3-hydroxy-4-oxidophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173394491
• Molecular Formula: C26H17N6Na3O11S4
• Molecular Weight: 786.69 g/mol
• Exact Mass: 785.95
• IUPAC Name: trisodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxylatoethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3-hydroxy-4-oxidophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=C(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C(=O)O)c(-c4ccc([O-])c(O)c4)s3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C26H20N6O11S4.3Na/c1-8(22(37)38)43-31-14(11-7-45-25(27)28-11)19(35)29-16-20(36)32-17(24(41)42)10(5-44-21(16)32)6-46-26-30-15(23(39)40)18(47-26)9-2-3-12(33)13(34)4-9;;;/h2-4,7,16,21,33-34H,1,5-6H2,(H2,27,28)(H,29,35)(H,37,38)(H,39,40)(H,41,42);;;/q;3*+1/p-3/b31-14+;;;/t16-,21-;;;/m1.../s1
• InChIKey: QIZWLEYYLCQQMG-MNGOJTFJSA-K
• XLogP: -10.48
• TPSA: 283.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.69
LogP ≤ 5	-10.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxylatoethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3-hydroxy-4-oxidophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of trisodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxylatoethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3-hydroxy-4-oxidophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173394491) is trisodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxylatoethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3-hydroxy-4-oxidophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for trisodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxylatoethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3-hydroxy-4-oxidophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for trisodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxylatoethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3-hydroxy-4-oxidophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=C(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C(=O)O)c(-c4ccc([O-])c(O)c4)s3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxylatoethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3-hydroxy-4-oxidophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QIZWLEYYLCQQMG-MNGOJTFJSA-K. The full InChI is InChI=1S/C26H20N6O11S4.3Na/c1-8(22(37)38)43-31-14(11-7-45-25(27)28-11)19(35)29-16-20(36)32-17(24(41)42)10(5-44-21(16)32)6-46-26-30-15(23(39)40)18(47-26)9-2-3-12(33)13(34)4-9;;;/h2-4,7,16,21,33-34H,1,5-6H2,(H2,27,28)(H,29,35)(H,37,38)(H,39,40)(H,41,42);;;/q;3*+1/p-3/b31-14+;;;/t16-,21-;;;/m1.../s1.

What are the key properties of trisodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxylatoethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3-hydroxy-4-oxidophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

trisodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxylatoethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3-hydroxy-4-oxidophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 786.69 g/mol, XLogP of -10.48, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxylatoethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3-hydroxy-4-oxidophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173394491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).