4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

C20H10ClF2NO3S2 — CID 58295301

About 4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 58295301) has the molecular formula C20H10ClF2NO3S2 and a molecular weight of 449.89 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
• PubChem CID: 58295301
• Molecular Formula: C20H10ClF2NO3S2
• Molecular Weight: 449.89 g/mol
• Exact Mass: 448.98
• IUPAC Name: 4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
• SMILES: O=C(Cc1scc(-c2ccc(Cl)cc2F)c1C(=O)O)c1nc2cccc(F)c2s1
• InChI: InChI=1S/C20H10ClF2NO3S2/c21-9-4-5-10(13(23)6-9)11-8-28-16(17(11)20(26)27)7-15(25)19-24-14-3-1-2-12(22)18(14)29-19/h1-6,8H,7H2,(H,26,27)
• InChIKey: MFXCKLHTIAEEOP-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 67.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.89
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?

The IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 58295301) is 4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?

The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is O=C(Cc1scc(-c2ccc(Cl)cc2F)c1C(=O)O)c1nc2cccc(F)c2s1.

What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?

The InChIKey is MFXCKLHTIAEEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF2NO3S2/c21-9-4-5-10(13(23)6-9)11-8-28-16(17(11)20(26)27)7-15(25)19-24-14-3-1-2-12(22)18(14)29-19/h1-6,8H,7H2,(H,26,27).

What are the key properties of 4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?

4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 449.89 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58295301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).