ethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate

C13H14N2O3S — CID 71244100

IUPACethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C/c2cccs2)N=C1C
InChIInChI=1S/C13H14N2O3S/c1-3-18-12(16)8-15-9(2)14-11(13(15)17)7-10-5-4-6-19-10/h4-7H,3,8H2,1-2H3/b11-7-
InChIKeyKUSPZQSRTJRRCB-XFFZJAGNSA-N
MW278.33 g/mol
LogP1.91
Rot. Bonds4

About ethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate

ethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate (PubChem CID 71244100) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate
PubChem CID71244100
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Nameethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C/c2cccs2)N=C1C
InChIInChI=1S/C13H14N2O3S/c1-3-18-12(16)8-15-9(2)14-11(13(15)17)7-10-5-4-6-19-10/h4-7H,3,8H2,1-2H3/b11-7-
InChIKeyKUSPZQSRTJRRCB-XFFZJAGNSA-N
XLogP1.91
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-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

Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8609502
ethyl 2-(6-oxo-4-(thiophen-2-yl)pyrimidin-1(6H)-yl)acetate
CID 52903863
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-2-ylprop-2-enoate
CID 72033787
ethyl ({(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}sulfanyl)acetate
CID 17021069
ethyl {[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}acetate
CID 19576008
(5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 71244099
ethyl 2-[(4Z)-2-methylidene-5-oxo-4-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate
CID 123728499
Ethyl 2-[1-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
CID 4127156
Ethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
CID 4773686
Ethyl 2-[1-cyclohexyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
CID 4773726
Ethyl 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
CID 4773733
ethyl {[1-methyl-5-oxo-4-(2-thienylmethylene)-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}acetate
CID 6016527

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate (CID 71244100) is ethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate is CCOC(=O)CN1C(=O)/C(=C/c2cccs2)N=C1C.
What is the InChIKey of ethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate?
The InChIKey is KUSPZQSRTJRRCB-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-18-12(16)8-15-9(2)14-11(13(15)17)7-10-5-4-6-19-10/h4-7H,3,8H2,1-2H3/b11-7-.
What are the key properties of ethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate?
ethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate has a molecular weight of 278.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate is sourced from PubChem (CID 71244100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).