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

C35H33ClN4O3S — CID 123524762

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

2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-propan-2-ylindazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123524762) has the molecular formula C35H33ClN4O3S and a molecular weight of 625.19 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-propan-2-ylindazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-propan-2-ylindazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123524762
• Molecular Formula: C35H33ClN4O3S
• Molecular Weight: 625.19 g/mol
• Exact Mass: 624.20
• IUPAC Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-propan-2-ylindazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccnc(-c4ccc5c(cnn5C(C)C)c4)c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C35H33ClN4O3S/c1-19(2)40-28-12-9-22(16-24(28)18-38-40)26-17-23(13-14-37-26)33-39-27-15-20(3)29(31(34(41)42)43-35(4,5)6)30(32(27)44-33)21-7-10-25(36)11-8-21/h7-19,31H,1-6H3,(H,41,42)
• InChIKey: UAQZUSQIUCTIMT-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.19
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-propan-2-ylindazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123524762) is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-propan-2-ylindazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-propan-2-ylindazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccnc(-c4ccc5c(cnn5C(C)C)c4)c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.

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

The InChIKey is UAQZUSQIUCTIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN4O3S/c1-19(2)40-28-12-9-22(16-24(28)18-38-40)26-17-23(13-14-37-26)33-39-27-15-20(3)29(31(34(41)42)43-35(4,5)6)30(32(27)44-33)21-7-10-25(36)11-8-21/h7-19,31H,1-6H3,(H,41,42).

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

2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-propan-2-ylindazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 625.19 g/mol, XLogP of 9.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-propan-2-ylindazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123524762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).