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

C33H34ClN5O4S — CID 134399476

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

(2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134399476) has the molecular formula C33H34ClN5O4S and a molecular weight of 632.19 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134399476
• Molecular Formula: C33H34ClN5O4S
• Molecular Weight: 632.19 g/mol
• Exact Mass: 631.20
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)c(N3CC(C)(C)NC3=O)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H34ClN5O4S/c1-17-14-22-27(25(18-8-11-20(34)12-9-18)24(17)26(30(40)41)43-32(2,3)4)44-29(35-22)19-10-13-23-21(15-19)28(37-38(23)7)39-16-33(5,6)36-31(39)42/h8-15,26H,16H2,1-7H3,(H,36,42)(H,40,41)/t26-/m0/s1
• InChIKey: INFYDDBUOXLTDJ-SANMLTNESA-N
• XLogP: 7.73
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.19
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134399476) is (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(c3)c(N3CC(C)(C)NC3=O)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is INFYDDBUOXLTDJ-SANMLTNESA-N. The full InChI is InChI=1S/C33H34ClN5O4S/c1-17-14-22-27(25(18-8-11-20(34)12-9-18)24(17)26(30(40)41)43-32(2,3)4)44-29(35-22)19-10-13-23-21(15-19)28(37-38(23)7)39-16-33(5,6)36-31(39)42/h8-15,26H,16H2,1-7H3,(H,36,42)(H,40,41)/t26-/m0/s1.

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

(2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 632.19 g/mol, XLogP of 7.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134399476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).