4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid

C19H13ClFN3O4S — CID 23653821

IUPAC4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc2ncn(-c3nc(-c4ccc(F)c(Cl)c4)c(C(=O)O)s3)c2cc1OC
InChIInChI=1S/C19H13ClFN3O4S/c1-27-14-6-12-13(7-15(14)28-2)24(8-22-12)19-23-16(17(29-19)18(25)26)9-3-4-11(21)10(20)5-9/h3-8H,1-2H3,(H,25,26)
InChIKeyKJGWLFPZPBTTJR-UHFFFAOYSA-N
MW433.85 g/mol
LogP4.66
Rot. Bonds5

About 4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid

4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 23653821) has the molecular formula C19H13ClFN3O4S and a molecular weight of 433.85 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID23653821
Molecular FormulaC19H13ClFN3O4S
Molecular Weight433.85 g/mol
Exact Mass433.03
IUPAC Name4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc2ncn(-c3nc(-c4ccc(F)c(Cl)c4)c(C(=O)O)s3)c2cc1OC
InChIInChI=1S/C19H13ClFN3O4S/c1-27-14-6-12-13(7-15(14)28-2)24(8-22-12)19-23-16(17(29-19)18(25)26)9-3-4-11(21)10(20)5-9/h3-8H,1-2H3,(H,25,26)
InChIKeyKJGWLFPZPBTTJR-UHFFFAOYSA-N
XLogP4.66
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
CID 23654019
4-(2-chloro-4-pyridinyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
CID 23654382
2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 23653913
2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 23654207
2-(5,6-dimethoxybenzimidazol-1-yl)-4-(2-hydroxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 23654018
2-(6-chlorobenzimidazol-1-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 23653735
[4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol
CID 71024111
2-(5-hydroxy-6-methylbenzimidazol-1-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 58957315
4-(3-chloro-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 94703596
2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 161416716
4-(4-chloro-3-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 174768563
4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid
CID 67445163

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid (CID 23653821) is 4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid is COc1cc2ncn(-c3nc(-c4ccc(F)c(Cl)c4)c(C(=O)O)s3)c2cc1OC.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is KJGWLFPZPBTTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O4S/c1-27-14-6-12-13(7-15(14)28-2)24(8-22-12)19-23-16(17(29-19)18(25)26)9-3-4-11(21)10(20)5-9/h3-8H,1-2H3,(H,25,26).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid?
4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 433.85 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 23653821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).