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

C32H32ClN5O4S — CID 86700322

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

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(1-methylindazol-5-yl)-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86700322) has the molecular formula C32H32ClN5O4S and a molecular weight of 618.16 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(1-methylindazol-5-yl)-2-oxopiperazin-1-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-[3-(1-methylindazol-5-yl)-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 86700322
• Molecular Formula: C32H32ClN5O4S
• Molecular Weight: 618.16 g/mol
• Exact Mass: 617.19
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(1-methylindazol-5-yl)-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(N3CCNC(c4ccc5c(cnn5C)c4)C3=O)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H32ClN5O4S/c1-17-14-22-28(25(18-6-9-21(33)10-7-18)24(17)27(30(40)41)42-32(2,3)4)43-31(36-22)38-13-12-34-26(29(38)39)19-8-11-23-20(15-19)16-35-37(23)5/h6-11,14-16,26-27,34H,12-13H2,1-5H3,(H,40,41)/t26?,27-/m0/s1
• InChIKey: KFYMUHGISIRYPC-GEVKEYJPSA-N
• XLogP: 6.43
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.16
LogP ≤ 5	6.43
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-[3-(1-methylindazol-5-yl)-2-oxopiperazin-1-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-[3-(1-methylindazol-5-yl)-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86700322) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(1-methylindazol-5-yl)-2-oxopiperazin-1-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-[3-(1-methylindazol-5-yl)-2-oxopiperazin-1-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-[3-(1-methylindazol-5-yl)-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(N3CCNC(c4ccc5c(cnn5C)c4)C3=O)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-[3-(1-methylindazol-5-yl)-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is KFYMUHGISIRYPC-GEVKEYJPSA-N. The full InChI is InChI=1S/C32H32ClN5O4S/c1-17-14-22-28(25(18-6-9-21(33)10-7-18)24(17)27(30(40)41)42-32(2,3)4)43-31(36-22)38-13-12-34-26(29(38)39)19-8-11-23-20(15-19)16-35-37(23)5/h6-11,14-16,26-27,34H,12-13H2,1-5H3,(H,40,41)/t26?,27-/m0/s1.

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

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(1-methylindazol-5-yl)-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 618.16 g/mol, XLogP of 6.43, 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-[3-(1-methylindazol-5-yl)-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86700322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).