2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid

C12H12N2O3S2 — CID 90772932

IUPAC2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid
SMILESO=C(O)SCCc1[nH]c(=S)n(-c2ccccc2)c1O
InChIInChI=1S/C12H12N2O3S2/c15-10-9(6-7-19-12(16)17)13-11(18)14(10)8-4-2-1-3-5-8/h1-5,15H,6-7H2,(H,13,18)(H,16,17)
InChIKeyFRKVNKBVBKBOOU-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.19
Rot. Bonds4

About 2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid

2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid (PubChem CID 90772932) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid.

Molecular Properties

Compound Name2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid
PubChem CID90772932
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid
SMILESO=C(O)SCCc1[nH]c(=S)n(-c2ccccc2)c1O
InChIInChI=1S/C12H12N2O3S2/c15-10-9(6-7-19-12(16)17)13-11(18)14(10)8-4-2-1-3-5-8/h1-5,15H,6-7H2,(H,13,18)(H,16,17)
InChIKeyFRKVNKBVBKBOOU-UHFFFAOYSA-N
XLogP3.19
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione
CID 54386359
4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione
CID 91536517
6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 144746796
6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 760742
(2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one
CID 137269714
4-hydroxy-3-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1H-imidazol-2-one
CID 54324951
3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one
CID 14201302
4-hydroxy-5-(2-methylsulfanylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-one
CID 54282779
2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid
CID 71169811
2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid
CID 135652007
6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one
CID 3620739
3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid
CID 54268070

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid?
The IUPAC name of 2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid (CID 90772932) is 2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid.
What is the SMILES notation for 2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid?
The canonical SMILES for 2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid is O=C(O)SCCc1[nH]c(=S)n(-c2ccccc2)c1O.
What is the InChIKey of 2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid?
The InChIKey is FRKVNKBVBKBOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c15-10-9(6-7-19-12(16)17)13-11(18)14(10)8-4-2-1-3-5-8/h1-5,15H,6-7H2,(H,13,18)(H,16,17).
What are the key properties of 2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid?
2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid has a molecular weight of 296.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid is sourced from PubChem (CID 90772932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).