3-[[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H25FN4O6S3 — CID 142634160

About 3-[[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 142634160) has the molecular formula C26H25FN4O6S3 and a molecular weight of 604.71 g/mol. Its IUPAC name is 3-[[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 142634160
• Molecular Formula: C26H25FN4O6S3
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.09
• IUPAC Name: 3-[[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(CSC(=S)NC2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C2)CSC2CC(=O)N12
• InChI: InChI=1S/C26H25FN4O6S3/c27-17-5-15-18(30(14-1-2-14)9-16(23(15)33)24(34)35)6-19(17)29-4-3-13(8-29)28-26(38)40-11-12-10-39-21-7-20(32)31(21)22(12)25(36)37/h5-6,9,13-14,21H,1-4,7-8,10-11H2,(H,28,38)(H,34,35)(H,36,37)
• InChIKey: VXLGXPAGRWAZKI-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 132.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 142634160) is 3-[[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(CSC(=S)NC2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C2)CSC2CC(=O)N12.

What is the InChIKey of 3-[[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VXLGXPAGRWAZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O6S3/c27-17-5-15-18(30(14-1-2-14)9-16(23(15)33)24(34)35)6-19(17)29-4-3-13(8-29)28-26(38)40-11-12-10-39-21-7-20(32)31(21)22(12)25(36)37/h5-6,9,13-14,21H,1-4,7-8,10-11H2,(H,28,38)(H,34,35)(H,36,37).

What are the key properties of 3-[[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 604.71 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 142634160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).