1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C30H32F2N6O5S — CID 10145870

About 1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 10145870) has the molecular formula C30H32F2N6O5S and a molecular weight of 626.69 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 10145870
• Molecular Formula: C30H32F2N6O5S
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.21
• IUPAC Name: 1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCNC(=S)NC[C@H]1CN(c2ccc(N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C30H32F2N6O5S/c1-2-33-29(44)34-14-19-15-38(30(42)43-19)18-5-6-24(22(31)11-18)35-7-9-36(10-8-35)26-13-25-20(12-23(26)32)27(39)21(28(40)41)16-37(25)17-3-4-17/h5-6,11-13,16-17,19H,2-4,7-10,14-15H2,1H3,(H,40,41)(H2,33,34,44)/t19-/m0/s1
• InChIKey: TWILKLZAAZYXDE-IBGZPJMESA-N
• XLogP: 3.45
• TPSA: 119.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 10145870) is 1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCNC(=S)NC[C@H]1CN(c2ccc(N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of 1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is TWILKLZAAZYXDE-IBGZPJMESA-N. The full InChI is InChI=1S/C30H32F2N6O5S/c1-2-33-29(44)34-14-19-15-38(30(42)43-19)18-5-6-24(22(31)11-18)35-7-9-36(10-8-35)26-13-25-20(12-23(26)32)27(39)21(28(40)41)16-37(25)17-3-4-17/h5-6,11-13,16-17,19H,2-4,7-10,14-15H2,1H3,(H,40,41)(H2,33,34,44)/t19-/m0/s1.

What are the key properties of 1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 626.69 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10145870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).