2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3-cyclopropyl-1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid

C36H33ClN4O3S — CID 134289846

About 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3-cyclopropyl-1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid

2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3-cyclopropyl-1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134289846) has the molecular formula C36H33ClN4O3S and a molecular weight of 637.21 g/mol. Its IUPAC name is 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3-cyclopropyl-1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3-cyclopropyl-1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
• PubChem CID: 134289846
• Molecular Formula: C36H33ClN4O3S
• Molecular Weight: 637.21 g/mol
• Exact Mass: 636.20
• IUPAC Name: 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3-cyclopropyl-1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
• SMILES: Cc1cc2nc(-c3ccnc(-c4ccc5c(c4)c(C4CC4)nn5C)c3)sc2c(-c2ccc(Cl)cc2OC(C)(C)C)c1CC(=O)O
• InChI: InChI=1S/C36H33ClN4O3S/c1-19-14-28-34(32(25(19)18-31(42)43)24-10-9-23(37)17-30(24)44-36(2,3)4)45-35(39-28)22-12-13-38-27(16-22)21-8-11-29-26(15-21)33(20-6-7-20)40-41(29)5/h8-17,20H,6-7,18H2,1-5H3,(H,42,43)
• InChIKey: HNYDZGLAWVEDMF-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.21
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3-cyclopropyl-1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid (CID 134289846) is 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3-cyclopropyl-1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid.

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

The canonical SMILES for 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3-cyclopropyl-1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccnc(-c4ccc5c(c4)c(C4CC4)nn5C)c3)sc2c(-c2ccc(Cl)cc2OC(C)(C)C)c1CC(=O)O.

What is the InChIKey of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3-cyclopropyl-1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?

The InChIKey is HNYDZGLAWVEDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClN4O3S/c1-19-14-28-34(32(25(19)18-31(42)43)24-10-9-23(37)17-30(24)44-36(2,3)4)45-35(39-28)22-12-13-38-27(16-22)21-8-11-29-26(15-21)33(20-6-7-20)40-41(29)5/h8-17,20H,6-7,18H2,1-5H3,(H,42,43).

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

2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3-cyclopropyl-1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 637.21 g/mol, XLogP of 9.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3-cyclopropyl-1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134289846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).