5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid

C10H6F2N2O2S — CID 116824051

IUPAC5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
SMILESO=C(O)c1[nH]c(=S)[nH]c1-c1ccc(F)c(F)c1
InChIInChI=1S/C10H6F2N2O2S/c11-5-2-1-4(3-6(5)12)7-8(9(15)16)14-10(17)13-7/h1-3H,(H,15,16)(H2,13,14,17)
InChIKeyJIIWSRBSBFCOPF-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.72
Rot. Bonds2

About 5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid

5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid (PubChem CID 116824051) has the molecular formula C10H6F2N2O2S and a molecular weight of 256.23 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
PubChem CID116824051
Molecular FormulaC10H6F2N2O2S
Molecular Weight256.23 g/mol
Exact Mass256.01
IUPAC Name5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
SMILESO=C(O)c1[nH]c(=S)[nH]c1-c1ccc(F)c(F)c1
InChIInChI=1S/C10H6F2N2O2S/c11-5-2-1-4(3-6(5)12)7-8(9(15)16)14-10(17)13-7/h1-3H,(H,15,16)(H2,13,14,17)
InChIKeyJIIWSRBSBFCOPF-UHFFFAOYSA-N
XLogP2.72
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 117224716
5-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 116824039
2-amino-4-(3,4-difluorophenyl)-1H-imidazole-5-carboxylic acid
CID 82477054
3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
CID 82477251
5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 82389747
ethyl 5-(3,4-difluorophenyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
CID 159678878
5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 116824065
4-(3,4-difluorophenyl)-2-hydroxybenzoic acid
CID 53225879
4-(3,4-difluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid
CID 79021570
6-chloro-3-(4-fluorophenyl)-1H-indole-2-carboxylic acid
CID 10469448
2-(3,4-difluorophenyl)-6-fluorobenzoic acid
CID 53225881
6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 130164627

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid (CID 116824051) is 5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid is O=C(O)c1[nH]c(=S)[nH]c1-c1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The InChIKey is JIIWSRBSBFCOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2O2S/c11-5-2-1-4(3-6(5)12)7-8(9(15)16)14-10(17)13-7/h1-3H,(H,15,16)(H2,13,14,17).
What are the key properties of 5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid has a molecular weight of 256.23 g/mol, XLogP of 2.72, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid is sourced from PubChem (CID 116824051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).