methyl 2-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate

C14H16N2O4S — CID 17472274

IUPACmethyl 2-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate
SMILESCCCN1C(=O)/C(=C\c2cc(C(=O)OC)c(C)o2)NC1=S
InChIInChI=1S/C14H16N2O4S/c1-4-5-16-12(17)11(15-14(16)21)7-9-6-10(8(2)20-9)13(18)19-3/h6-7H,4-5H2,1-3H3,(H,15,21)/b11-7+
InChIKeySVTIAFJMZBTIAI-YRNVUSSQSA-N
MW308.36 g/mol
LogP1.84
Rot. Bonds4

About methyl 2-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate

methyl 2-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate (PubChem CID 17472274) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 2-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate
PubChem CID17472274
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 2-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate
SMILESCCCN1C(=O)/C(=C\c2cc(C(=O)OC)c(C)o2)NC1=S
InChIInChI=1S/C14H16N2O4S/c1-4-5-16-12(17)11(15-14(16)21)7-9-6-10(8(2)20-9)13(18)19-3/h6-7H,4-5H2,1-3H3,(H,15,21)/b11-7+
InChIKeySVTIAFJMZBTIAI-YRNVUSSQSA-N
XLogP1.84
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
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-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(E)-[1-(3-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methylfuran-3-carboxylate
CID 27718625
3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one
CID 900308
methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
CID 804620
(5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545595
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6165176
(5Z)-5-[(3-hydroxy-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 166435040
3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoic acid
CID 53405830
(5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545620
(5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126098890
(5Z)-3-ethyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400779
5-[(2,4-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 3478308
methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate
CID 114193753

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate (CID 17472274) is methyl 2-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate is CCCN1C(=O)/C(=C\c2cc(C(=O)OC)c(C)o2)NC1=S.
What is the InChIKey of methyl 2-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate?
The InChIKey is SVTIAFJMZBTIAI-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-4-5-16-12(17)11(15-14(16)21)7-9-6-10(8(2)20-9)13(18)19-3/h6-7H,4-5H2,1-3H3,(H,15,21)/b11-7+.
What are the key properties of methyl 2-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate?
methyl 2-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(E)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-3-carboxylate is sourced from PubChem (CID 17472274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).