2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid

C9H7FN2O2S — CID 69319212

IUPAC2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid
SMILESO=C(O)Cn1c(=S)[nH]c2c(F)cccc21
InChIInChI=1S/C9H7FN2O2S/c10-5-2-1-3-6-8(5)11-9(15)12(6)4-7(13)14/h1-3H,4H2,(H,11,15)(H,13,14)
InChIKeySNRMUKXZIAXMCY-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.92
Rot. Bonds2

About 2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid

2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid (PubChem CID 69319212) has the molecular formula C9H7FN2O2S and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid
PubChem CID69319212
Molecular FormulaC9H7FN2O2S
Molecular Weight226.23 g/mol
Exact Mass226.02
IUPAC Name2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid
SMILESO=C(O)Cn1c(=S)[nH]c2c(F)cccc21
InChIInChI=1S/C9H7FN2O2S/c10-5-2-1-3-6-8(5)11-9(15)12(6)4-7(13)14/h1-3H,4H2,(H,11,15)(H,13,14)
InChIKeySNRMUKXZIAXMCY-UHFFFAOYSA-N
XLogP1.92
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-(carboxymethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid
CID 228472
3-[3-(2-carboxyethyl)-2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazol-1-yl]propanoic acid
CID 677363
2-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid
CID 773560
3-(4-fluorophenyl)-2-thioxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
CID 2113993
1-Imidazolidineacetic acid, 4-oxo-3-phenyl-2-thioxo-
CID 73139
(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 10845408
3-(3-Methyl-2-thioxo-2,3-dihydro-benzoimidazol-1-yl)-propionic acid
CID 768220
(2-Imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 590229
3-(1-Cyclohexen-1-yl)-2,3-dihydro-2-oxo-1H-benzimidazole-1-acetic acid
CID 39870952
2-(3-Allyl-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetic acid
CID 6603613
(2-Imino-3-methyl-2,3-dihydro-benzoimidazol-1-YL)-acetic acid hydrobromide
CID 2868739
(3-Allyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-acetic acid
CID 655730

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid?
The IUPAC name of 2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid (CID 69319212) is 2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid?
The canonical SMILES for 2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid is O=C(O)Cn1c(=S)[nH]c2c(F)cccc21.
What is the InChIKey of 2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid?
The InChIKey is SNRMUKXZIAXMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2S/c10-5-2-1-3-6-8(5)11-9(15)12(6)4-7(13)14/h1-3H,4H2,(H,11,15)(H,13,14).
What are the key properties of 2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid?
2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid has a molecular weight of 226.23 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid is sourced from PubChem (CID 69319212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).