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

C32H34ClN5O3S — CID 134468838

About (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-piperazin-1-ylindazol-5-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-piperazin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134468838) has the molecular formula C32H34ClN5O3S and a molecular weight of 604.18 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-piperazin-1-ylindazol-5-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-piperazin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134468838
• Molecular Formula: C32H34ClN5O3S
• Molecular Weight: 604.18 g/mol
• Exact Mass: 603.21
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-piperazin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)c(N3CCNCC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H34ClN5O3S/c1-18-16-23-28(26(19-6-9-21(33)10-7-19)25(18)27(31(39)40)41-32(2,3)4)42-30(35-23)20-8-11-24-22(17-20)29(36-37(24)5)38-14-12-34-13-15-38/h6-11,16-17,27,34H,12-15H2,1-5H3,(H,39,40)/t27-/m0/s1
• InChIKey: RXTHOBGLGGYNHM-MHZLTWQESA-N
• XLogP: 6.83
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.18
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-piperazin-1-ylindazol-5-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-piperazin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134468838) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-piperazin-1-ylindazol-5-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-piperazin-1-ylindazol-5-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-piperazin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(c3)c(N3CCNCC3)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)-5-methyl-2-(1-methyl-3-piperazin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is RXTHOBGLGGYNHM-MHZLTWQESA-N. The full InChI is InChI=1S/C32H34ClN5O3S/c1-18-16-23-28(26(19-6-9-21(33)10-7-19)25(18)27(31(39)40)41-32(2,3)4)42-30(35-23)20-8-11-24-22(17-20)29(36-37(24)5)38-14-12-34-13-15-38/h6-11,16-17,27,34H,12-15H2,1-5H3,(H,39,40)/t27-/m0/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-piperazin-1-ylindazol-5-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-piperazin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 604.18 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-piperazin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134468838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).