methyl 2-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C14H16N2O3S2 — CID 2937292

IUPACmethyl 2-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCc1ccc(C=C2C(=O)N(C)C(=S)N2CC(=O)OC)s1
InChIInChI=1S/C14H16N2O3S2/c1-4-9-5-6-10(21-9)7-11-13(18)15(2)14(20)16(11)8-12(17)19-3/h5-7H,4,8H2,1-3H3
InChIKeyNUTBLUASEVIBFG-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.88
Rot. Bonds4

About methyl 2-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 2937292) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is methyl 2-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID2937292
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Namemethyl 2-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCc1ccc(C=C2C(=O)N(C)C(=S)N2CC(=O)OC)s1
InChIInChI=1S/C14H16N2O3S2/c1-4-9-5-6-10(21-9)7-11-13(18)15(2)14(20)16(11)8-12(17)19-3/h5-7H,4,8H2,1-3H3
InChIKeyNUTBLUASEVIBFG-UHFFFAOYSA-N
XLogP1.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.88
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-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate with MolForge

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Related Compounds

3-Ethyl-1-methyl-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone
CID 2181114
(5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400728
Methyl {5-[(5-ethyl-2-thienyl)methylene]-3-methyl-4-oxo-2-thioxo-1-imidazolidinyl}acetate
CID 753448
3-Ethyl-5-[(5-ethylthien-2-yl)methylene]-1-methyl-2-thioxoimidazolidin-4-one
CID 900275
5-[(5-Methyl-2-thienyl)methylene]-3-propyl-2-thioxo-4-imidazolidinone
CID 5400801
Methyl [3-methyl-4-oxo-5-(2-thienylmethylene)-2-thioxo-1-imidazolidinyl]acetate
CID 2190820
(5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6020297
3-(4-Morpholinylmethyl)-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone
CID 5469471
3-Ethyl-5-[(5-methyl-2-thiophenyl)methylidene]-2-sulfanylidene-4-imidazolidinone
CID 750938
(5E)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2585706
(5Z)-1,3-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-thioxoimidazolidin-4-one
CID 897590
(5Z)-3-ethyl-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-thioxoimidazolidin-4-one
CID 2179006

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 2937292) is methyl 2-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCc1ccc(C=C2C(=O)N(C)C(=S)N2CC(=O)OC)s1.
What is the InChIKey of methyl 2-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is NUTBLUASEVIBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-4-9-5-6-10(21-9)7-11-13(18)15(2)14(20)16(11)8-12(17)19-3/h5-7H,4,8H2,1-3H3.
What are the key properties of methyl 2-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 324.43 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(5-ethylthiophen-2-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 2937292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).