(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H33FN8O8S2 — CID 118753890

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 118753890) has the molecular formula C31H33FN8O8S2 and a molecular weight of 728.78 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 118753890
• Molecular Formula: C31H33FN8O8S2
• Molecular Weight: 728.78 g/mol
• Exact Mass: 728.18
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](C)(CC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N\OC)c6csc(N)n6)[C@H]5SC4)CC3)cc21
• InChI: InChI=1S/C31H33FN8O8S2/c1-4-37-11-17(29(44)45)25(41)16-9-18(32)21(10-20(16)37)38-5-7-40(2,8-6-38)12-15-13-49-28-23(27(43)39(28)24(15)30(46)47)35-26(42)22(36-48-3)19-14-50-31(33)34-19/h9-11,14,23,28H,4-8,12-13H2,1-3H3,(H4-,33,34,35,42,44,45,46,47)/b36-22-/t23-,28-/m1/s1
• InChIKey: BNFYMTGZLROCBA-DZBKVFFFSA-N
• XLogP: -0.38
• TPSA: 212.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.78
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 118753890) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](C)(CC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N\OC)c6csc(N)n6)[C@H]5SC4)CC3)cc21.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BNFYMTGZLROCBA-DZBKVFFFSA-N. The full InChI is InChI=1S/C31H33FN8O8S2/c1-4-37-11-17(29(44)45)25(41)16-9-18(32)21(10-20(16)37)38-5-7-40(2,8-6-38)12-15-13-49-28-23(27(43)39(28)24(15)30(46)47)35-26(42)22(36-48-3)19-14-50-31(33)34-19/h9-11,14,23,28H,4-8,12-13H2,1-3H3,(H4-,33,34,35,42,44,45,46,47)/b36-22-/t23-,28-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 728.78 g/mol, XLogP of -0.38, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 118753890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).