2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid

C27H23N3O4S — CID 58156182

IUPAC2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid
SMILESCc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OCC(=O)O)cc5C)[nH]c4c3)ccc2s1
InChIInChI=1S/C27H23N3O4S/c1-14-8-19(34-13-25(32)33)9-15(2)26(14)27-29-20-6-5-18(12-21(20)30-27)23(31)11-17-4-7-24-22(10-17)28-16(3)35-24/h4-10,12H,11,13H2,1-3H3,(H,29,30)(H,32,33)
InChIKeyCKTBDXLSHDJUHV-UHFFFAOYSA-N
MW485.57 g/mol
LogP5.65
Rot. Bonds7

About 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid

2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid (PubChem CID 58156182) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid
PubChem CID58156182
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC Name2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid
SMILESCc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OCC(=O)O)cc5C)[nH]c4c3)ccc2s1
InChIInChI=1S/C27H23N3O4S/c1-14-8-19(34-13-25(32)33)9-15(2)26(14)27-29-20-6-5-18(12-21(20)30-27)23(31)11-17-4-7-24-22(10-17)28-16(3)35-24/h4-10,12H,11,13H2,1-3H3,(H,29,30)(H,32,33)
InChIKeyCKTBDXLSHDJUHV-UHFFFAOYSA-N
XLogP5.65
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid (CID 58156182) is 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid is Cc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OCC(=O)O)cc5C)[nH]c4c3)ccc2s1.
What is the InChIKey of 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid?
The InChIKey is CKTBDXLSHDJUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-14-8-19(34-13-25(32)33)9-15(2)26(14)27-29-20-6-5-18(12-21(20)30-27)23(31)11-17-4-7-24-22(10-17)28-16(3)35-24/h4-10,12H,11,13H2,1-3H3,(H,29,30)(H,32,33).
What are the key properties of 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid?
2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid has a molecular weight of 485.57 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 58156182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).