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

C33H38ClN3O3S — CID 123378810

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

2-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123378810) has the molecular formula C33H38ClN3O3S and a molecular weight of 592.21 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123378810
• Molecular Formula: C33H38ClN3O3S
• Molecular Weight: 592.21 g/mol
• Exact Mass: 591.23
• IUPAC Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3cccc(N4CCN(C(C)C)CC4)c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H38ClN3O3S/c1-20(2)36-14-16-37(17-15-36)25-9-7-8-23(19-25)31-35-26-18-21(3)27(29(32(38)39)40-33(4,5)6)28(30(26)41-31)22-10-12-24(34)13-11-22/h7-13,18-20,29H,14-17H2,1-6H3,(H,38,39)
• InChIKey: ULLSRBYZFRLLFB-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.21
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123378810) is 2-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-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-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3cccc(N4CCN(C(C)C)CC4)c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is ULLSRBYZFRLLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O3S/c1-20(2)36-14-16-37(17-15-36)25-9-7-8-23(19-25)31-35-26-18-21(3)27(29(32(38)39)40-33(4,5)6)28(30(26)41-31)22-10-12-24(34)13-11-22/h7-13,18-20,29H,14-17H2,1-6H3,(H,38,39).

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

2-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 592.21 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123378810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).