ethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

C18H18N2O3S2 — CID 4187950

IUPACethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CN(Cc3sccc3C)C2=S)cc1
InChIInChI=1S/C18H18N2O3S2/c1-3-23-17(22)13-4-6-14(7-5-13)20-16(21)11-19(18(20)24)10-15-12(2)8-9-25-15/h4-9H,3,10-11H2,1-2H3
InChIKeyJZCWFHDXFMNONY-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.37
Rot. Bonds5

About ethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 4187950) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is ethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
PubChem CID4187950
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Nameethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CN(Cc3sccc3C)C2=S)cc1
InChIInChI=1S/C18H18N2O3S2/c1-3-23-17(22)13-4-6-14(7-5-13)20-16(21)11-19(18(20)24)10-15-12(2)8-9-25-15/h4-9H,3,10-11H2,1-2H3
InChIKeyJZCWFHDXFMNONY-UHFFFAOYSA-N
XLogP3.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate
CID 2732377
ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate
CID 10467980
ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139256
ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate
CID 622006
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
ethyl 4-[5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2929453
ethyl 4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174518
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 3276658
ethyl 4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124724602
butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
CID 122707194
ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713903
ethyl 4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713911

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 4187950) is ethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CN(Cc3sccc3C)C2=S)cc1.
What is the InChIKey of ethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The InChIKey is JZCWFHDXFMNONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-3-23-17(22)13-4-6-14(7-5-13)20-16(21)11-19(18(20)24)10-15-12(2)8-9-25-15/h4-9H,3,10-11H2,1-2H3.
What are the key properties of ethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
ethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 374.49 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 4187950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).