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

C19H14ClN3O4S — CID 23654019

IUPAC4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc2ncn(-c3nc(-c4cccc(Cl)c4)c(C(=O)O)s3)c2cc1OC
InChIInChI=1S/C19H14ClN3O4S/c1-26-14-7-12-13(8-15(14)27-2)23(9-21-12)19-22-16(17(28-19)18(24)25)10-4-3-5-11(20)6-10/h3-9H,1-2H3,(H,24,25)
InChIKeyASNYTHITDPHAHV-UHFFFAOYSA-N
MW415.86 g/mol
LogP4.52
Rot. Bonds5

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

4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 23654019) has the molecular formula C19H14ClN3O4S and a molecular weight of 415.86 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID23654019
Molecular FormulaC19H14ClN3O4S
Molecular Weight415.86 g/mol
Exact Mass415.04
IUPAC Name4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc2ncn(-c3nc(-c4cccc(Cl)c4)c(C(=O)O)s3)c2cc1OC
InChIInChI=1S/C19H14ClN3O4S/c1-26-14-7-12-13(8-15(14)27-2)23(9-21-12)19-22-16(17(28-19)18(24)25)10-4-3-5-11(20)6-10/h3-9H,1-2H3,(H,24,25)
InChIKeyASNYTHITDPHAHV-UHFFFAOYSA-N
XLogP4.52
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid (CID 23654019) is 4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid is COc1cc2ncn(-c3nc(-c4cccc(Cl)c4)c(C(=O)O)s3)c2cc1OC.
What is the InChIKey of 4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ASNYTHITDPHAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4S/c1-26-14-7-12-13(8-15(14)27-2)23(9-21-12)19-22-16(17(28-19)18(24)25)10-4-3-5-11(20)6-10/h3-9H,1-2H3,(H,24,25).
What are the key properties of 4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid?
4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 415.86 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 23654019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).