2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid

C25H21FN2O3S — CID 71538981

About 2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid

2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 71538981) has the molecular formula C25H21FN2O3S and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
• PubChem CID: 71538981
• Molecular Formula: C25H21FN2O3S
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.13
• IUPAC Name: 2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
• SMILES: CCC(C(=O)O)n1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(-c3ccc(F)cc3)ccc21
• InChI: InChI=1S/C25H21FN2O3S/c1-3-20(24(30)31)28-21-13-10-18(16-8-11-19(26)12-9-16)14-22(21)32-25(28)27-23(29)17-6-4-15(2)5-7-17/h4-14,20H,3H2,1-2H3,(H,30,31)/b27-25-
• InChIKey: CLZMGFYYNJJHQC-RFBIWTDZSA-N
• XLogP: 5.59
• TPSA: 71.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?

The IUPAC name of 2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid (CID 71538981) is 2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid.

What is the SMILES notation for 2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?

The canonical SMILES for 2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(-c3ccc(F)cc3)ccc21.

What is the InChIKey of 2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?

The InChIKey is CLZMGFYYNJJHQC-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H21FN2O3S/c1-3-20(24(30)31)28-21-13-10-18(16-8-11-19(26)12-9-16)14-22(21)32-25(28)27-23(29)17-6-4-15(2)5-7-17/h4-14,20H,3H2,1-2H3,(H,30,31)/b27-25-.

What are the key properties of 2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?

2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 448.52 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 71538981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).