4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate

C14H11N2O3S- — CID 7056112

IUPAC4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate
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)/p-1
InChIKeyTXDVBNQNJFQOQY-UHFFFAOYSA-M
MW287.32 g/mol
LogP2.12
Rot. Bonds4

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

4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate (PubChem CID 7056112) has the molecular formula C14H11N2O3S- and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate
PubChem CID7056112
Molecular FormulaC14H11N2O3S-
Molecular Weight287.32 g/mol
Exact Mass287.05
IUPAC Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate
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)/p-1
InChIKeyTXDVBNQNJFQOQY-UHFFFAOYSA-M
XLogP2.12
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 539647
5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 62874243
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone
CID 2225945
2-(1H-benzimidazol-2-ylsulfanyl)-1-(1-benzofuran-2-yl)ethanone
CID 2335628
S-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate
CID 142063324
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(5-methylfuran-2-yl)ethyl]benzamide
CID 55371844
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide
CID 29410900
[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]methanol
CID 112630397
2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752044

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate (CID 7056112) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate is Cc1oc(C(=O)[O-])cc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate?
The InChIKey is TXDVBNQNJFQOQY-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate?
4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate is sourced from PubChem (CID 7056112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).