4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid

C14H12N2O3S — CID 539647

IUPAC4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C14H12N2O3S/c1-8-9(6-12(19-8)13(17)18)7-20-14-15-10-4-2-3-5-11(10)16-14/h2-6H,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyTXDVBNQNJFQOQY-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.45
Rot. Bonds4

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid

4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid (PubChem CID 539647) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
PubChem CID539647
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C14H12N2O3S/c1-8-9(6-12(19-8)13(17)18)7-20-14-15-10-4-2-3-5-11(10)16-14/h2-6H,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyTXDVBNQNJFQOQY-UHFFFAOYSA-N
XLogP3.45
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate
CID 7056112
5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 62874243
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 28914466
1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone
CID 2225945
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carboxylic acid;ethane
CID 145098806
2-(1H-benzimidazol-2-ylsulfanyl)-1-(1-benzofuran-2-yl)ethanone
CID 2335628
S-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate
CID 142063324
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carboxylic acid
CID 62206739
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(5-methylfuran-2-yl)ethyl]benzamide
CID 55371844

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid (CID 539647) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
The InChIKey is TXDVBNQNJFQOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-8-9(6-12(19-8)13(17)18)7-20-14-15-10-4-2-3-5-11(10)16-14/h2-6H,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid has a molecular weight of 288.33 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 539647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).