3-fluoro-2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoic acid

C14H15FN2O2S — CID 15017243

IUPAC3-fluoro-2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoic acid
SMILESCC(C)C1(C)N=C(c2c(F)cccc2C(=O)O)NC1=S
InChIInChI=1S/C14H15FN2O2S/c1-7(2)14(3)13(20)16-11(17-14)10-8(12(18)19)5-4-6-9(10)15/h4-7H,1-3H3,(H,18,19)(H,16,17,20)
InChIKeyCFPPPAFKGNOQTC-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.62
Rot. Bonds3

About 3-fluoro-2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoic acid

3-fluoro-2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoic acid (PubChem CID 15017243) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-fluoro-2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoic acid
PubChem CID15017243
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name3-fluoro-2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoic acid
SMILESCC(C)C1(C)N=C(c2c(F)cccc2C(=O)O)NC1=S
InChIInChI=1S/C14H15FN2O2S/c1-7(2)14(3)13(20)16-11(17-14)10-8(12(18)19)5-4-6-9(10)15/h4-7H,1-3H3,(H,18,19)(H,16,17,20)
InChIKeyCFPPPAFKGNOQTC-UHFFFAOYSA-N
XLogP2.62
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.62
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 3-fluoro-2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoic acid?
The IUPAC name of 3-fluoro-2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoic acid (CID 15017243) is 3-fluoro-2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoic acid?
The canonical SMILES for 3-fluoro-2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoic acid is CC(C)C1(C)N=C(c2c(F)cccc2C(=O)O)NC1=S.
What is the InChIKey of 3-fluoro-2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoic acid?
The InChIKey is CFPPPAFKGNOQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-7(2)14(3)13(20)16-11(17-14)10-8(12(18)19)5-4-6-9(10)15/h4-7H,1-3H3,(H,18,19)(H,16,17,20).
What are the key properties of 3-fluoro-2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoic acid?
3-fluoro-2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoic acid is sourced from PubChem (CID 15017243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).