methyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate

C16H14F2N4O3S — CID 11689430

IUPACmethyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1c(-c2nnc(C)o2)[nH]c(=S)n1C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N4O3S/c1-7(9-4-5-10(17)11(18)6-9)22-13(15(23)24-3)12(19-16(22)26)14-21-20-8(2)25-14/h4-7H,1-3H3,(H,19,26)
InChIKeyAHSBGXLUFQZFLT-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.58
Rot. Bonds4

About methyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate

methyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate (PubChem CID 11689430) has the molecular formula C16H14F2N4O3S and a molecular weight of 380.38 g/mol. Its IUPAC name is methyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate
PubChem CID11689430
Molecular FormulaC16H14F2N4O3S
Molecular Weight380.38 g/mol
Exact Mass380.08
IUPAC Namemethyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1c(-c2nnc(C)o2)[nH]c(=S)n1C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N4O3S/c1-7(9-4-5-10(17)11(18)6-9)22-13(15(23)24-3)12(19-16(22)26)14-21-20-8(2)25-14/h4-7H,1-3H3,(H,19,26)
InChIKeyAHSBGXLUFQZFLT-UHFFFAOYSA-N
XLogP3.58
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate?
The IUPAC name of methyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate (CID 11689430) is methyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate is COC(=O)c1c(-c2nnc(C)o2)[nH]c(=S)n1C(C)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate?
The InChIKey is AHSBGXLUFQZFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O3S/c1-7(9-4-5-10(17)11(18)6-9)22-13(15(23)24-3)12(19-16(22)26)14-21-20-8(2)25-14/h4-7H,1-3H3,(H,19,26).
What are the key properties of methyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate?
methyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(3,4-difluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-sulfanylidene-1H-imidazole-4-carboxylate is sourced from PubChem (CID 11689430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).