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

C30H26ClN3O4S — CID 123532857

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

2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123532857) has the molecular formula C30H26ClN3O4S and a molecular weight of 560.08 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123532857
• Molecular Formula: C30H26ClN3O4S
• Molecular Weight: 560.08 g/mol
• Exact Mass: 559.13
• IUPAC Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccnc(-c4ccc[nH]c4=O)c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H26ClN3O4S/c1-16-14-22-26(39-28(34-22)18-11-13-32-21(15-18)20-6-5-12-33-27(20)35)24(17-7-9-19(31)10-8-17)23(16)25(29(36)37)38-30(2,3)4/h5-15,25H,1-4H3,(H,33,35)(H,36,37)
• InChIKey: HEYBCSGFPXVLPY-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.08
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123532857) is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]-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-[2-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccnc(-c4ccc[nH]c4=O)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-[2-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is HEYBCSGFPXVLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O4S/c1-16-14-22-26(39-28(34-22)18-11-13-32-21(15-18)20-6-5-12-33-27(20)35)24(17-7-9-19(31)10-8-17)23(16)25(29(36)37)38-30(2,3)4/h5-15,25H,1-4H3,(H,33,35)(H,36,37).

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

2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 560.08 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123532857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).