trisodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C34H32FN8Na3O10S2 — CID 173363242

About trisodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

trisodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173363242) has the molecular formula C34H32FN8Na3O10S2 and a molecular weight of 864.78 g/mol. Its IUPAC name is trisodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: trisodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173363242
• Molecular Formula: C34H32FN8Na3O10S2
• Molecular Weight: 864.78 g/mol
• Exact Mass: 864.14
• IUPAC Name: trisodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H35FN8O10S2.3Na/c1-34(2,32(51)52)53-39-23(20-14-55-33(36)37-20)27(45)38-24-28(46)43-25(31(49)50)15(13-54-29(24)43)11-40-5-7-41(8-6-40)22-10-21-17(9-19(22)35)26(44)18(30(47)48)12-42(21)16-3-4-16;;;/h9-10,12,14,16,24,29H,3-8,11,13H2,1-2H3,(H2,36,37)(H,38,45)(H,47,48)(H,49,50)(H,51,52);;;/q;3*+1/p-3/b39-23-;;;/t24-,29-;;;/m1.../s1
• InChIKey: WMCMZVDRXQRKOD-XRESSNKXSA-K
• XLogP: -11.64
• TPSA: 258.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.78
LogP ≤ 5	-11.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of trisodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173363242) is trisodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for trisodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for trisodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WMCMZVDRXQRKOD-XRESSNKXSA-K. The full InChI is InChI=1S/C34H35FN8O10S2.3Na/c1-34(2,32(51)52)53-39-23(20-14-55-33(36)37-20)27(45)38-24-28(46)43-25(31(49)50)15(13-54-29(24)43)11-40-5-7-41(8-6-40)22-10-21-17(9-19(22)35)26(44)18(30(47)48)12-42(21)16-3-4-16;;;/h9-10,12,14,16,24,29H,3-8,11,13H2,1-2H3,(H2,36,37)(H,38,45)(H,47,48)(H,49,50)(H,51,52);;;/q;3*+1/p-3/b39-23-;;;/t24-,29-;;;/m1.../s1.

What are the key properties of trisodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

trisodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 864.78 g/mol, XLogP of -11.64, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173363242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).