(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

C17H20N2O3S — CID 126049927

IUPAC(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1OCC
InChIInChI=1S/C17H20N2O3S/c1-5-9-22-14-8-7-12(11-15(14)21-6-2)10-13-16(20)19(4)17(23)18(13)3/h5,7-8,10-11H,1,6,9H2,2-4H3/b13-10-
InChIKeyMQZCMCAUVYJSEI-RAXLEYEMSA-N
MW332.43 g/mol
LogP2.68
Rot. Bonds6

About (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126049927) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126049927
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1OCC
InChIInChI=1S/C17H20N2O3S/c1-5-9-22-14-8-7-12(11-15(14)21-6-2)10-13-16(20)19(4)17(23)18(13)3/h5,7-8,10-11H,1,6,9H2,2-4H3/b13-10-
InChIKeyMQZCMCAUVYJSEI-RAXLEYEMSA-N
XLogP2.68
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126054213
(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2180414
5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2931746
(5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126041450
(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334406
(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1290183
(5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2180463
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1209944
5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5085457
methyl 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2189190
(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2195853
(5Z)-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126082843

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 126049927) is (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is C=CCOc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1OCC.
What is the InChIKey of (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MQZCMCAUVYJSEI-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-5-9-22-14-8-7-12(11-15(14)21-6-2)10-13-16(20)19(4)17(23)18(13)3/h5,7-8,10-11H,1,6,9H2,2-4H3/b13-10-.
What are the key properties of (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 332.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126049927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).