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

C29H28FN5O4S — CID 155807009

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

1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 155807009) has the molecular formula C29H28FN5O4S and a molecular weight of 561.64 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 155807009
• Molecular Formula: C29H28FN5O4S
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.18
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1ccc(-c2csc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)n2)cc1
• InChI: InChI=1S/C29H28FN5O4S/c1-17-2-4-18(5-3-17)23-16-40-29(31-23)32-26(36)15-33-8-10-34(11-9-33)25-13-24-20(12-22(25)30)27(37)21(28(38)39)14-35(24)19-6-7-19/h2-5,12-14,16,19H,6-11,15H2,1H3,(H,38,39)(H,31,32,36)
• InChIKey: GLSUFJNLOUOCJO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 155807009) is 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)n2)cc1.

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

The InChIKey is GLSUFJNLOUOCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4S/c1-17-2-4-18(5-3-17)23-16-40-29(31-23)32-26(36)15-33-8-10-34(11-9-33)25-13-24-20(12-22(25)30)27(37)21(28(38)39)14-35(24)19-6-7-19/h2-5,12-14,16,19H,6-11,15H2,1H3,(H,38,39)(H,31,32,36).

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

1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 561.64 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 155807009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).