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

C21H17N5O3S — CID 53476692

IUPAC2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C21H17N5O3S/c1-29-7-6-26-17-9-13(21(27)28)2-4-14(17)25-20(26)16-10-22-19(24-16)12-3-5-18-15(8-12)23-11-30-18/h2-5,8-11H,6-7H2,1H3,(H,22,24)(H,27,28)
InChIKeyGRTOJDQHIWRERY-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.05
Rot. Bonds6

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

2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 53476692) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID53476692
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Name2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C21H17N5O3S/c1-29-7-6-26-17-9-13(21(27)28)2-4-14(17)25-20(26)16-10-22-19(24-16)12-3-5-18-15(8-12)23-11-30-18/h2-5,8-11H,6-7H2,1H3,(H,22,24)(H,27,28)
InChIKeyGRTOJDQHIWRERY-UHFFFAOYSA-N
XLogP4.05
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.05
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]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 53476692) is 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is GRTOJDQHIWRERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-29-7-6-26-17-9-13(21(27)28)2-4-14(17)25-20(26)16-10-22-19(24-16)12-3-5-18-15(8-12)23-11-30-18/h2-5,8-11H,6-7H2,1H3,(H,22,24)(H,27,28).
What are the key properties of 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 419.47 g/mol, XLogP of 4.05, 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]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 53476692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).