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

C18H13ClN4O4S — CID 23654382

IUPAC4-(2-chloro-4-pyridinyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc2ncn(-c3nc(-c4ccnc(Cl)c4)c(C(=O)O)s3)c2cc1OC
InChIInChI=1S/C18H13ClN4O4S/c1-26-12-6-10-11(7-13(12)27-2)23(8-21-10)18-22-15(16(28-18)17(24)25)9-3-4-20-14(19)5-9/h3-8H,1-2H3,(H,24,25)
InChIKeyRJXKNTHXJWTEPR-UHFFFAOYSA-N
MW416.85 g/mol
LogP3.91
Rot. Bonds5

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

4-(2-chloro-4-pyridinyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 23654382) has the molecular formula C18H13ClN4O4S and a molecular weight of 416.85 g/mol. Its IUPAC name is 4-(2-chloro-4-pyridinyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-pyridinyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID23654382
Molecular FormulaC18H13ClN4O4S
Molecular Weight416.85 g/mol
Exact Mass416.03
IUPAC Name4-(2-chloro-4-pyridinyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc2ncn(-c3nc(-c4ccnc(Cl)c4)c(C(=O)O)s3)c2cc1OC
InChIInChI=1S/C18H13ClN4O4S/c1-26-12-6-10-11(7-13(12)27-2)23(8-21-10)18-22-15(16(28-18)17(24)25)9-3-4-20-14(19)5-9/h3-8H,1-2H3,(H,24,25)
InChIKeyRJXKNTHXJWTEPR-UHFFFAOYSA-N
XLogP3.91
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.85
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-pyridinyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-pyridinyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid (CID 23654382) is 4-(2-chloro-4-pyridinyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-pyridinyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-pyridinyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid is COc1cc2ncn(-c3nc(-c4ccnc(Cl)c4)c(C(=O)O)s3)c2cc1OC.
What is the InChIKey of 4-(2-chloro-4-pyridinyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is RJXKNTHXJWTEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S/c1-26-12-6-10-11(7-13(12)27-2)23(8-21-10)18-22-15(16(28-18)17(24)25)9-3-4-20-14(19)5-9/h3-8H,1-2H3,(H,24,25).
What are the key properties of 4-(2-chloro-4-pyridinyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid?
4-(2-chloro-4-pyridinyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 416.85 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-pyridinyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 23654382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).