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

C26H23F2N5O4S2 — CID 171355815

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

1-ethyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 171355815) has the molecular formula C26H23F2N5O4S2 and a molecular weight of 571.63 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 171355815
• Molecular Formula: C26H23F2N5O4S2
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.12
• IUPAC Name: 1-ethyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C4SCC(=O)N4c4nc5ccc(F)cc5s4)CC3)cc21
• InChI: InChI=1S/C26H23F2N5O4S2/c1-2-30-12-16(24(36)37)23(35)15-10-17(28)20(11-19(15)30)31-5-7-32(8-6-31)26-33(22(34)13-38-26)25-29-18-4-3-14(27)9-21(18)39-25/h3-4,9-12,26H,2,5-8,13H2,1H3,(H,36,37)
• InChIKey: GAVXBCZANWBBFA-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 171355815) is 1-ethyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-ethyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C4SCC(=O)N4c4nc5ccc(F)cc5s4)CC3)cc21.

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

The InChIKey is GAVXBCZANWBBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O4S2/c1-2-30-12-16(24(36)37)23(35)15-10-17(28)20(11-19(15)30)31-5-7-32(8-6-31)26-33(22(34)13-38-26)25-29-18-4-3-14(27)9-21(18)39-25/h3-4,9-12,26H,2,5-8,13H2,1H3,(H,36,37).

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

1-ethyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 571.63 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 171355815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).