2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid

C22H19N5O3S — CID 53475906

IUPAC2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2cc(C(=O)O)c(C)cc21
InChIInChI=1S/C22H19N5O3S/c1-12-7-18-15(9-14(12)22(28)29)26-21(27(18)5-6-30-2)17-10-23-20(25-17)13-3-4-19-16(8-13)24-11-31-19/h3-4,7-11H,5-6H2,1-2H3,(H,23,25)(H,28,29)
InChIKeyVYVGYFFMXLIHKC-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.36
Rot. Bonds6

About 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid

2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid (PubChem CID 53475906) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid
PubChem CID53475906
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2cc(C(=O)O)c(C)cc21
InChIInChI=1S/C22H19N5O3S/c1-12-7-18-15(9-14(12)22(28)29)26-21(27(18)5-6-30-2)17-10-23-20(25-17)13-3-4-19-16(8-13)24-11-31-19/h3-4,7-11H,5-6H2,1-2H3,(H,23,25)(H,28,29)
InChIKeyVYVGYFFMXLIHKC-UHFFFAOYSA-N
XLogP4.36
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid (CID 53475906) is 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid is COCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2cc(C(=O)O)c(C)cc21.
What is the InChIKey of 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid?
The InChIKey is VYVGYFFMXLIHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-12-7-18-15(9-14(12)22(28)29)26-21(27(18)5-6-30-2)17-10-23-20(25-17)13-3-4-19-16(8-13)24-11-31-19/h3-4,7-11H,5-6H2,1-2H3,(H,23,25)(H,28,29).
What are the key properties of 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid?
2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid has a molecular weight of 433.49 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 53475906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).