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

C36H37ClN4O3S — CID 123359513

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

2-[7-(4-chlorophenyl)-5-methyl-2-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123359513) has the molecular formula C36H37ClN4O3S and a molecular weight of 641.24 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123359513
• Molecular Formula: C36H37ClN4O3S
• Molecular Weight: 641.24 g/mol
• Exact Mass: 640.23
• IUPAC Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3cccc(-c4ccc(N5CCN(C)CC5)nc4)c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C36H37ClN4O3S/c1-22-19-28-33(31(23-9-12-27(37)13-10-23)30(22)32(35(42)43)44-36(2,3)4)45-34(39-28)25-8-6-7-24(20-25)26-11-14-29(38-21-26)41-17-15-40(5)16-18-41/h6-14,19-21,32H,15-18H2,1-5H3,(H,42,43)
• InChIKey: FRFHNTDQEVGCQP-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.24
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123359513) is 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3cccc(-c4ccc(N5CCN(C)CC5)nc4)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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is FRFHNTDQEVGCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN4O3S/c1-22-19-28-33(31(23-9-12-27(37)13-10-23)30(22)32(35(42)43)44-36(2,3)4)45-34(39-28)25-8-6-7-24(20-25)26-11-14-29(38-21-26)41-17-15-40(5)16-18-41/h6-14,19-21,32H,15-18H2,1-5H3,(H,42,43).

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

2-[7-(4-chlorophenyl)-5-methyl-2-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 641.24 g/mol, XLogP of 8.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123359513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).