1-(2,4-difluorophenyl)-7-[4-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C30H28F3N5O3S — CID 23819820

About 1-(2,4-difluorophenyl)-7-[4-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-(2,4-difluorophenyl)-7-[4-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 23819820) has the molecular formula C30H28F3N5O3S and a molecular weight of 595.65 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-7-[4-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-7-[4-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 23819820
• Molecular Formula: C30H28F3N5O3S
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.19
• IUPAC Name: 1-(2,4-difluorophenyl)-7-[4-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1C(=S)Nc1ccc(N(C)C)cc1
• InChI: InChI=1S/C30H28F3N5O3S/c1-17-15-36(10-11-37(17)30(42)34-19-5-7-20(8-6-19)35(2)3)27-14-26-21(13-24(27)33)28(39)22(29(40)41)16-38(26)25-9-4-18(31)12-23(25)32/h4-9,12-14,16-17H,10-11,15H2,1-3H3,(H,34,42)(H,40,41)
• InChIKey: FDTXIVWWRPGAOB-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 81.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2,4-difluorophenyl)-7-[4-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(2,4-difluorophenyl)-7-[4-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 23819820) is 1-(2,4-difluorophenyl)-7-[4-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-(2,4-difluorophenyl)-7-[4-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-(2,4-difluorophenyl)-7-[4-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1C(=S)Nc1ccc(N(C)C)cc1.

What is the InChIKey of 1-(2,4-difluorophenyl)-7-[4-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is FDTXIVWWRPGAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O3S/c1-17-15-36(10-11-37(17)30(42)34-19-5-7-20(8-6-19)35(2)3)27-14-26-21(13-24(27)33)28(39)22(29(40)41)16-38(26)25-9-4-18(31)12-23(25)32/h4-9,12-14,16-17H,10-11,15H2,1-3H3,(H,34,42)(H,40,41).

What are the key properties of 1-(2,4-difluorophenyl)-7-[4-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

1-(2,4-difluorophenyl)-7-[4-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 595.65 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-7-[4-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23819820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).