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

C33H34ClN5O4S — CID 123305431

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

2-[7-(4-chlorophenyl)-5-methyl-2-[4-methyl-3-(1-methylindazol-5-yl)-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123305431) has the molecular formula C33H34ClN5O4S and a molecular weight of 632.19 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[4-methyl-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: 2-[7-(4-chlorophenyl)-5-methyl-2-[4-methyl-3-(1-methylindazol-5-yl)-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123305431
• Molecular Formula: C33H34ClN5O4S
• Molecular Weight: 632.19 g/mol
• Exact Mass: 631.20
• IUPAC Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[4-methyl-3-(1-methylindazol-5-yl)-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(N3CCN(C)C(c4ccc5c(cnn5C)c4)C3=O)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H34ClN5O4S/c1-18-15-23-29(26(19-7-10-22(34)11-8-19)25(18)28(31(41)42)43-33(2,3)4)44-32(36-23)39-14-13-37(5)27(30(39)40)20-9-12-24-21(16-20)17-35-38(24)6/h7-12,15-17,27-28H,13-14H2,1-6H3,(H,41,42)
• InChIKey: XYGZXBXAJVQNRC-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.19
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[4-methyl-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 2-[7-(4-chlorophenyl)-5-methyl-2-[4-methyl-3-(1-methylindazol-5-yl)-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123305431) is 2-[7-(4-chlorophenyl)-5-methyl-2-[4-methyl-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 2-[7-(4-chlorophenyl)-5-methyl-2-[4-methyl-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 2-[7-(4-chlorophenyl)-5-methyl-2-[4-methyl-3-(1-methylindazol-5-yl)-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(N3CCN(C)C(c4ccc5c(cnn5C)c4)C3=O)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-[4-methyl-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 XYGZXBXAJVQNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN5O4S/c1-18-15-23-29(26(19-7-10-22(34)11-8-19)25(18)28(31(41)42)43-33(2,3)4)44-32(36-23)39-14-13-37(5)27(30(39)40)20-9-12-24-21(16-20)17-35-38(24)6/h7-12,15-17,27-28H,13-14H2,1-6H3,(H,41,42).

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

2-[7-(4-chlorophenyl)-5-methyl-2-[4-methyl-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 632.19 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[4-methyl-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 123305431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).