7-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C29H27ClFN5O4S — CID 155815354

About 7-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 155815354) has the molecular formula C29H27ClFN5O4S and a molecular weight of 596.08 g/mol. Its IUPAC name is 7-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 155815354
• Molecular Formula: C29H27ClFN5O4S
• Molecular Weight: 596.08 g/mol
• Exact Mass: 595.15
• IUPAC Name: 7-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCN(C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1nc(-c2ccc(Cl)cc2)cs1
• InChI: InChI=1S/C29H27ClFN5O4S/c1-2-35(28-32-23(16-41-28)17-3-5-18(30)6-4-17)29(40)34-11-9-33(10-12-34)25-14-24-20(13-22(25)31)26(37)21(27(38)39)15-36(24)19-7-8-19/h3-6,13-16,19H,2,7-12H2,1H3,(H,38,39)
• InChIKey: AWDHVIHZFBXINI-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.08
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 155815354) is 7-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCN(C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1nc(-c2ccc(Cl)cc2)cs1.

What is the InChIKey of 7-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is AWDHVIHZFBXINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O4S/c1-2-35(28-32-23(16-41-28)17-3-5-18(30)6-4-17)29(40)34-11-9-33(10-12-34)25-14-24-20(13-22(25)31)26(37)21(27(38)39)15-36(24)19-7-8-19/h3-6,13-16,19H,2,7-12H2,1H3,(H,38,39).

What are the key properties of 7-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 596.08 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 155815354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).