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

C25H20ClN3O3S — CID 134289688

IUPAC2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccc4c(c3)n(C)c(=O)n4C)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C25H20ClN3O3S/c1-13-10-18-23(22(17(13)12-21(30)31)14-4-7-16(26)8-5-14)33-24(27-18)15-6-9-19-20(11-15)29(3)25(32)28(19)2/h4-11H,12H2,1-3H3,(H,30,31)
InChIKeyIBUKHFQIHLRWTO-UHFFFAOYSA-N
MW477.97 g/mol
LogP5.41
Rot. Bonds4

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

2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134289688) has the molecular formula C25H20ClN3O3S and a molecular weight of 477.97 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
PubChem CID134289688
Molecular FormulaC25H20ClN3O3S
Molecular Weight477.97 g/mol
Exact Mass477.09
IUPAC Name2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccc4c(c3)n(C)c(=O)n4C)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C25H20ClN3O3S/c1-13-10-18-23(22(17(13)12-21(30)31)14-4-7-16(26)8-5-14)33-24(27-18)15-6-9-19-20(11-15)29(3)25(32)28(19)2/h4-11H,12H2,1-3H3,(H,30,31)
InChIKeyIBUKHFQIHLRWTO-UHFFFAOYSA-N
XLogP5.41
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-(4-chlorophenyl)-2-(1,2-dimethyl-3-oxoindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289910
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)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289714
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-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289916
2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289941
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
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-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 118907770
2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid
CID 142316683
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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid (CID 134289688) is 2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccc4c(c3)n(C)c(=O)n4C)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is IBUKHFQIHLRWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3S/c1-13-10-18-23(22(17(13)12-21(30)31)14-4-7-16(26)8-5-14)33-24(27-18)15-6-9-19-20(11-15)29(3)25(32)28(19)2/h4-11H,12H2,1-3H3,(H,30,31).
What are the key properties of 2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 477.97 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134289688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).