2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid

C24H17ClN2O3S — CID 150238891

About 2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid

2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 150238891) has the molecular formula C24H17ClN2O3S and a molecular weight of 448.93 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid
• PubChem CID: 150238891
• Molecular Formula: C24H17ClN2O3S
• Molecular Weight: 448.93 g/mol
• Exact Mass: 448.06
• IUPAC Name: 2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)CNC4=O)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
• InChI: InChI=1S/C24H17ClN2O3S/c1-12-8-19-22(21(18(12)10-20(28)29)13-2-5-16(25)6-3-13)31-24(27-19)14-4-7-17-15(9-14)11-26-23(17)30/h2-9H,10-11H2,1H3,(H,26,30)(H,28,29)
• InChIKey: FXCGUCWHUWAIRN-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.93
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid?

The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid (CID 150238891) is 2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid.

What is the SMILES notation for 2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid?

The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccc4c(c3)CNC4=O)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O.

What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid?

The InChIKey is FXCGUCWHUWAIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3S/c1-12-8-19-22(21(18(12)10-20(28)29)13-2-5-16(25)6-3-13)31-24(27-19)14-4-7-17-15(9-14)11-26-23(17)30/h2-9H,10-11H2,1H3,(H,26,30)(H,28,29).

What are the key properties of 2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid?

2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 448.93 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 150238891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).