3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid

C12H8N2O5S — CID 18758516

IUPAC3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid
SMILESO=C1OC(C(=O)O)C(Sc2nc3ccccc3[nH]2)=C1O
InChIInChI=1S/C12H8N2O5S/c15-7-9(8(10(16)17)19-11(7)18)20-12-13-5-3-1-2-4-6(5)14-12/h1-4,8,15H,(H,13,14)(H,16,17)
InChIKeyQVPRTWBESNYJFV-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.43
Rot. Bonds3

About 3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid

3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid (PubChem CID 18758516) has the molecular formula C12H8N2O5S and a molecular weight of 292.27 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid
PubChem CID18758516
Molecular FormulaC12H8N2O5S
Molecular Weight292.27 g/mol
Exact Mass292.02
IUPAC Name3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid
SMILESO=C1OC(C(=O)O)C(Sc2nc3ccccc3[nH]2)=C1O
InChIInChI=1S/C12H8N2O5S/c15-7-9(8(10(16)17)19-11(7)18)20-12-13-5-3-1-2-4-6(5)14-12/h1-4,8,15H,(H,13,14)(H,16,17)
InChIKeyQVPRTWBESNYJFV-UHFFFAOYSA-N
XLogP1.43
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 102066972
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carboxylic acid
CID 62206739
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid
CID 62240073
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carboxylic acid;ethane
CID 145098806
2-(3,5-difluorophenyl)sulfanyl-1H-benzimidazole
CID 177375670
5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol
CID 139213863
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
5-(1H-benzimidazol-2-ylsulfanyl)-N-phenylfuran-2-carboxamide
CID 121395569
2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid
CID 114896212
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1H-benzimidazole
CID 779801

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid (CID 18758516) is 3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid is O=C1OC(C(=O)O)C(Sc2nc3ccccc3[nH]2)=C1O.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid?
The InChIKey is QVPRTWBESNYJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O5S/c15-7-9(8(10(16)17)19-11(7)18)20-12-13-5-3-1-2-4-6(5)14-12/h1-4,8,15H,(H,13,14)(H,16,17).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid?
3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid has a molecular weight of 292.27 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid is sourced from PubChem (CID 18758516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).