methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate

C14H14N2O3S — CID 804620

IUPACmethyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
SMILESCCN1C(=O)C(=Cc2ccc(C(=O)OC)cc2)NC1=S
InChIInChI=1S/C14H14N2O3S/c1-3-16-12(17)11(15-14(16)20)8-9-4-6-10(7-5-9)13(18)19-2/h4-8H,3H2,1-2H3,(H,15,20)
InChIKeyNJUZYPUOTIWUBO-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.55
Rot. Bonds3

About methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate

methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate (PubChem CID 804620) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
PubChem CID804620
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Namemethyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
SMILESCCN1C(=O)C(=Cc2ccc(C(=O)OC)cc2)NC1=S
InChIInChI=1S/C14H14N2O3S/c1-3-16-12(17)11(15-14(16)20)8-9-4-6-10(7-5-9)13(18)19-2/h4-8H,3H2,1-2H3,(H,15,20)
InChIKeyNJUZYPUOTIWUBO-UHFFFAOYSA-N
XLogP1.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]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

(5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 17278268
methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate
CID 2260280
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5400787
methyl 4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
CID 6377358
(5Z)-3-ethyl-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400785
methyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
CID 6375905
methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126011656
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 17123867
3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)imidazolidin-4-one
CID 156538242
methyl (4Z)-1-ethyl-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21229423
4-[[2-chloro-4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 1330051
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126251500

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate (CID 804620) is methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate is CCN1C(=O)C(=Cc2ccc(C(=O)OC)cc2)NC1=S.
What is the InChIKey of methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate?
The InChIKey is NJUZYPUOTIWUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-3-16-12(17)11(15-14(16)20)8-9-4-6-10(7-5-9)13(18)19-2/h4-8H,3H2,1-2H3,(H,15,20).
What are the key properties of methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate?
methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate has a molecular weight of 290.34 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate is sourced from PubChem (CID 804620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).