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

C34H36ClN5O4S — CID 134399958

About (2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethyl-3-oxopiperazin-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-ethyl-3-oxopiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134399958) has the molecular formula C34H36ClN5O4S and a molecular weight of 646.21 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethyl-3-oxopiperazin-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-ethyl-3-oxopiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134399958
• Molecular Formula: C34H36ClN5O4S
• Molecular Weight: 646.21 g/mol
• Exact Mass: 645.22
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethyl-3-oxopiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCN1CCN(c2nn(C)c3ccc(-c4nc5cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)CC1=O
• InChI: InChI=1S/C34H36ClN5O4S/c1-7-39-14-15-40(18-26(39)41)31-23-17-21(10-13-25(23)38(6)37-31)32-36-24-16-19(2)27(29(33(42)43)44-34(3,4)5)28(30(24)45-32)20-8-11-22(35)12-9-20/h8-13,16-17,29H,7,14-15,18H2,1-6H3,(H,42,43)/t29-/m0/s1
• InChIKey: KJMPZBKAEGURPW-LJAQVGFWSA-N
• XLogP: 7.09
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.21
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethyl-3-oxopiperazin-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-ethyl-3-oxopiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134399958) is (2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethyl-3-oxopiperazin-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-ethyl-3-oxopiperazin-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-ethyl-3-oxopiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCN1CCN(c2nn(C)c3ccc(-c4nc5cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)CC1=O.

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

The InChIKey is KJMPZBKAEGURPW-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H36ClN5O4S/c1-7-39-14-15-40(18-26(39)41)31-23-17-21(10-13-25(23)38(6)37-31)32-36-24-16-19(2)27(29(33(42)43)44-34(3,4)5)28(30(24)45-32)20-8-11-22(35)12-9-20/h8-13,16-17,29H,7,14-15,18H2,1-6H3,(H,42,43)/t29-/m0/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethyl-3-oxopiperazin-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-ethyl-3-oxopiperazin-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 646.21 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethyl-3-oxopiperazin-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 134399958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).