(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indazol-6-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H35ClN4O3S — CID 134488587

About (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indazol-6-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indazol-6-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134488587) has the molecular formula C34H35ClN4O3S and a molecular weight of 615.20 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indazol-6-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indazol-6-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134488587
• Molecular Formula: C34H35ClN4O3S
• Molecular Weight: 615.20 g/mol
• Exact Mass: 614.21
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indazol-6-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(C5=CCN(C)CC5)nn(C)c4c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C34H35ClN4O3S/c1-19-17-25-31(28(20-7-10-23(35)11-8-20)27(19)30(33(40)41)42-34(2,3)4)43-32(36-25)22-9-12-24-26(18-22)39(6)37-29(24)21-13-15-38(5)16-14-21/h7-13,17-18,30H,14-16H2,1-6H3,(H,40,41)/t30-/m0/s1
• InChIKey: BYRPQSJBNXZRRH-PMERELPUSA-N
• XLogP: 8.14
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.20
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indazol-6-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134488587) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indazol-6-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indazol-6-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(C5=CCN(C)CC5)nn(C)c4c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is BYRPQSJBNXZRRH-PMERELPUSA-N. The full InChI is InChI=1S/C34H35ClN4O3S/c1-19-17-25-31(28(20-7-10-23(35)11-8-20)27(19)30(33(40)41)42-34(2,3)4)43-32(36-25)22-9-12-24-26(18-22)39(6)37-29(24)21-13-15-38(5)16-14-21/h7-13,17-18,30H,14-16H2,1-6H3,(H,40,41)/t30-/m0/s1.

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

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indazol-6-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 615.20 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indazol-6-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134488587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).