2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid

C28H25ClN4O2S — CID 134289714

IUPAC2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccc4nc(C)n(C5CN(C)C5)c4c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C28H25ClN4O2S/c1-15-10-23-27(26(21(15)12-25(34)35)17-4-7-19(29)8-5-17)36-28(31-23)18-6-9-22-24(11-18)33(16(2)30-22)20-13-32(3)14-20/h4-11,20H,12-14H2,1-3H3,(H,34,35)
InChIKeyFXOXYSYKLQPGOH-UHFFFAOYSA-N
MW517.05 g/mol
LogP6.36
Rot. Bonds5

About 2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid

2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134289714) has the molecular formula C28H25ClN4O2S and a molecular weight of 517.05 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
PubChem CID134289714
Molecular FormulaC28H25ClN4O2S
Molecular Weight517.05 g/mol
Exact Mass516.14
IUPAC Name2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccc4nc(C)n(C5CN(C)C5)c4c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C28H25ClN4O2S/c1-15-10-23-27(26(21(15)12-25(34)35)17-4-7-19(29)8-5-17)36-28(31-23)18-6-9-22-24(11-18)33(16(2)30-22)20-13-32(3)14-20/h4-11,20H,12-14H2,1-3H3,(H,34,35)
InChIKeyFXOXYSYKLQPGOH-UHFFFAOYSA-N
XLogP6.36
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.05
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289688
2-[7-(4-chlorophenyl)-2-(1,2-dimethyl-3-oxoindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289910
2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289941
2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289854
2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289944
2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134399947
ethyl (2S)-2-[2-[3-(azetidin-3-yl)-2-methylbenzimidazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86700356
2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid
CID 150238891
2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289918
2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid
CID 118907743
2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 118907770
2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289928

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid (CID 134289714) is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccc4nc(C)n(C5CN(C)C5)c4c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is FXOXYSYKLQPGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O2S/c1-15-10-23-27(26(21(15)12-25(34)35)17-4-7-19(29)8-5-17)36-28(31-23)18-6-9-22-24(11-18)33(16(2)30-22)20-13-32(3)14-20/h4-11,20H,12-14H2,1-3H3,(H,34,35).
What are the key properties of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid?
2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 517.05 g/mol, XLogP of 6.36, 5 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-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134289714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).