2-[7-(4-chlorophenyl)-2-(2,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H28ClN3O3S — CID 90008949

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

2-[7-(4-chlorophenyl)-2-(2,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90008949) has the molecular formula C29H28ClN3O3S and a molecular weight of 534.08 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-(2,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-2-(2,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 90008949
• Molecular Formula: C29H28ClN3O3S
• Molecular Weight: 534.08 g/mol
• Exact Mass: 533.15
• IUPAC Name: 2-[7-(4-chlorophenyl)-2-(2,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4nn(C)c(C)c4c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C29H28ClN3O3S/c1-15-13-22-26(37-27(31-22)18-9-12-21-20(14-18)16(2)33(6)32-21)24(17-7-10-19(30)11-8-17)23(15)25(28(34)35)36-29(3,4)5/h7-14,25H,1-6H3,(H,34,35)
• InChIKey: UCHXHJSBQIKRSM-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.08
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[7-(4-chlorophenyl)-2-(2,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90008949) is 2-[7-(4-chlorophenyl)-2-(2,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[7-(4-chlorophenyl)-2-(2,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4nn(C)c(C)c4c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.

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

The InChIKey is UCHXHJSBQIKRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O3S/c1-15-13-22-26(37-27(31-22)18-9-12-21-20(14-18)16(2)33(6)32-21)24(17-7-10-19(30)11-8-17)23(15)25(28(34)35)36-29(3,4)5/h7-14,25H,1-6H3,(H,34,35).

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

2-[7-(4-chlorophenyl)-2-(2,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 534.08 g/mol, XLogP of 7.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-2-(2,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90008949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).