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

C25H22Cl2FN5O4S — CID 71522176

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

7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 71522176) has the molecular formula C25H22Cl2FN5O4S and a molecular weight of 578.45 g/mol. Its IUPAC name is 7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 71522176
• Molecular Formula: C25H22Cl2FN5O4S
• Molecular Weight: 578.45 g/mol
• Exact Mass: 577.08
• IUPAC Name: 7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nc5c(Cl)ccc(Cl)c5s4)CC3)cc21
• InChI: InChI=1S/C25H22Cl2FN5O4S/c1-2-32-11-14(24(36)37)22(35)13-9-17(28)19(10-18(13)32)33-7-5-31(6-8-33)12-20(34)29-25-30-21-15(26)3-4-16(27)23(21)38-25/h3-4,9-11H,2,5-8,12H2,1H3,(H,36,37)(H,29,30,34)
• InChIKey: OTNJICGWDOGXPO-UHFFFAOYSA-N
• XLogP: 4.54
• 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	578.45
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 71522176) is 7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nc5c(Cl)ccc(Cl)c5s4)CC3)cc21.

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

The InChIKey is OTNJICGWDOGXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2FN5O4S/c1-2-32-11-14(24(36)37)22(35)13-9-17(28)19(10-18(13)32)33-7-5-31(6-8-33)12-20(34)29-25-30-21-15(26)3-4-16(27)23(21)38-25/h3-4,9-11H,2,5-8,12H2,1H3,(H,36,37)(H,29,30,34).

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

7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 578.45 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 71522176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).