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

C33H29ClN4O4S — CID 123870284

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

2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 123870284) has the molecular formula C33H29ClN4O4S and a molecular weight of 613.14 g/mol. Its IUPAC name is 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
• PubChem CID: 123870284
• Molecular Formula: C33H29ClN4O4S
• Molecular Weight: 613.14 g/mol
• Exact Mass: 612.16
• IUPAC Name: 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
• SMILES: Cc1cc2nc(-c3ccnc(-c4ccc5c(c4)[nH]c(=O)n5C)c3)sc2c(-c2ccc(Cl)cc2OC(C)(C)C)c1CC(=O)O
• InChI: InChI=1S/C33H29ClN4O4S/c1-17-12-25-30(29(22(17)16-28(39)40)21-8-7-20(34)15-27(21)42-33(2,3)4)43-31(36-25)19-10-11-35-23(14-19)18-6-9-26-24(13-18)37-32(41)38(26)5/h6-15H,16H2,1-5H3,(H,37,41)(H,39,40)
• InChIKey: NDOUCIPIDVUUBC-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.14
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid (CID 123870284) is 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid.

What is the SMILES notation for 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?

The canonical SMILES for 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccnc(-c4ccc5c(c4)[nH]c(=O)n5C)c3)sc2c(-c2ccc(Cl)cc2OC(C)(C)C)c1CC(=O)O.

What is the InChIKey of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?

The InChIKey is NDOUCIPIDVUUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN4O4S/c1-17-12-25-30(29(22(17)16-28(39)40)21-8-7-20(34)15-27(21)42-33(2,3)4)43-31(36-25)19-10-11-35-23(14-19)18-6-9-26-24(13-18)37-32(41)38(26)5/h6-15H,16H2,1-5H3,(H,37,41)(H,39,40).

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

2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 613.14 g/mol, XLogP of 7.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 123870284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).