methyl 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate

C12H12N2O3S2 — CID 2190820

IUPACmethyl 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C12H12N2O3S2/c1-13-11(16)9(6-8-4-3-5-19-8)14(12(13)18)7-10(15)17-2/h3-6H,7H2,1-2H3/b9-6-
InChIKeyLGTOSFDVWHALAM-TWGQIWQCSA-N
MW296.37 g/mol
LogP1.32
Rot. Bonds3

About methyl 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate

methyl 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate (PubChem CID 2190820) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate
PubChem CID2190820
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Namemethyl 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C12H12N2O3S2/c1-13-11(16)9(6-8-4-3-5-19-8)14(12(13)18)7-10(15)17-2/h3-6H,7H2,1-2H3/b9-6-
InChIKeyLGTOSFDVWHALAM-TWGQIWQCSA-N
XLogP1.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate 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 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate (CID 2190820) is methyl 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cccs1.
What is the InChIKey of methyl 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate?
The InChIKey is LGTOSFDVWHALAM-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-13-11(16)9(6-8-4-3-5-19-8)14(12(13)18)7-10(15)17-2/h3-6H,7H2,1-2H3/b9-6-.
What are the key properties of methyl 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate?
methyl 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate has a molecular weight of 296.37 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-3-methyl-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate is sourced from PubChem (CID 2190820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).