2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid

C15H18N2O2S — CID 82791173

IUPAC2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1CC1CCCCS1
InChIInChI=1S/C15H18N2O2S/c1-10-16-13-6-5-11(15(18)19)8-14(13)17(10)9-12-4-2-3-7-20-12/h5-6,8,12H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyOYWXILIOBWZWJO-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.33
Rot. Bonds3

About 2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid

2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 82791173) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID82791173
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1CC1CCCCS1
InChIInChI=1S/C15H18N2O2S/c1-10-16-13-6-5-11(15(18)19)8-14(13)17(10)9-12-4-2-3-7-20-12/h5-6,8,12H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyOYWXILIOBWZWJO-UHFFFAOYSA-N
XLogP3.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 82791173) is 2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid is Cc1nc2ccc(C(=O)O)cc2n1CC1CCCCS1.
What is the InChIKey of 2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is OYWXILIOBWZWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-10-16-13-6-5-11(15(18)19)8-14(13)17(10)9-12-4-2-3-7-20-12/h5-6,8,12H,2-4,7,9H2,1H3,(H,18,19).
What are the key properties of 2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 290.39 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82791173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).