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

C26H23ClFN5O4S — CID 71522172

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

7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 71522172) has the molecular formula C26H23ClFN5O4S and a molecular weight of 556.02 g/mol. Its IUPAC name is 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 71522172
• Molecular Formula: C26H23ClFN5O4S
• Molecular Weight: 556.02 g/mol
• Exact Mass: 555.11
• IUPAC Name: 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C26H23ClFN5O4S/c27-14-1-4-19-22(9-14)38-26(29-19)30-23(34)13-31-5-7-32(8-6-31)21-11-20-16(10-18(21)28)24(35)17(25(36)37)12-33(20)15-2-3-15/h1,4,9-12,15H,2-3,5-8,13H2,(H,36,37)(H,29,30,34)
• InChIKey: RPBYCVCIDNFRHP-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.02
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 71522172) is 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1nc2ccc(Cl)cc2s1.

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

The InChIKey is RPBYCVCIDNFRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O4S/c27-14-1-4-19-22(9-14)38-26(29-19)30-23(34)13-31-5-7-32(8-6-31)21-11-20-16(10-18(21)28)24(35)17(25(36)37)12-33(20)15-2-3-15/h1,4,9-12,15H,2-3,5-8,13H2,(H,36,37)(H,29,30,34).

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

7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 556.02 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 71522172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).