2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C18H15ClN4O3S — CID 86656941

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H15ClN4O3S/c1-26-7-6-23-14-5-2-10(16(24)25)8-13(14)20-17(23)22-18-21-12-4-3-11(19)9-15(12)27-18/h2-5,8-9H,6-7H2,1H3,(H,24,25)(H,20,21,22)
InChIKeyYSAFLTFWLWEJKB-UHFFFAOYSA-N
MW402.86 g/mol
LogP4.39
Rot. Bonds6

About 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 86656941) has the molecular formula C18H15ClN4O3S and a molecular weight of 402.86 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID86656941
Molecular FormulaC18H15ClN4O3S
Molecular Weight402.86 g/mol
Exact Mass402.06
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H15ClN4O3S/c1-26-7-6-23-14-5-2-10(16(24)25)8-13(14)20-17(23)22-18-21-12-4-3-11(19)9-15(12)27-18/h2-5,8-9H,6-7H2,1H3,(H,24,25)(H,20,21,22)
InChIKeyYSAFLTFWLWEJKB-UHFFFAOYSA-N
XLogP4.39
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 86656941) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is YSAFLTFWLWEJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S/c1-26-7-6-23-14-5-2-10(16(24)25)8-13(14)20-17(23)22-18-21-12-4-3-11(19)9-15(12)27-18/h2-5,8-9H,6-7H2,1H3,(H,24,25)(H,20,21,22).
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 402.86 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 86656941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).