4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid

C12H11FN2O2S — CID 117224952

IUPAC4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCn1c(Cc2cccc(F)c2)c(C(=O)O)[nH]c1=S
InChIInChI=1S/C12H11FN2O2S/c1-15-9(10(11(16)17)14-12(15)18)6-7-3-2-4-8(13)5-7/h2-5H,6H2,1H3,(H,14,18)(H,16,17)
InChIKeyFCRAVOGYUNXLAH-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.51
Rot. Bonds3

About 4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid

4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (PubChem CID 117224952) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
PubChem CID117224952
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCn1c(Cc2cccc(F)c2)c(C(=O)O)[nH]c1=S
InChIInChI=1S/C12H11FN2O2S/c1-15-9(10(11(16)17)14-12(15)18)6-7-3-2-4-8(13)5-7/h2-5H,6H2,1H3,(H,14,18)(H,16,17)
InChIKeyFCRAVOGYUNXLAH-UHFFFAOYSA-N
XLogP2.51
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (CID 117224952) is 4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is Cn1c(Cc2cccc(F)c2)c(C(=O)O)[nH]c1=S.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The InChIKey is FCRAVOGYUNXLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-15-9(10(11(16)17)14-12(15)18)6-7-3-2-4-8(13)5-7/h2-5H,6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 117224952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).