5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

C22H20N2O3S — CID 5085457

IUPAC5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESC#CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N2C)cc1OCC
InChIInChI=1S/C22H20N2O3S/c1-4-13-27-19-12-11-16(15-20(19)26-5-2)14-18-21(25)24(22(28)23(18)3)17-9-7-6-8-10-17/h1,6-12,14-15H,5,13H2,2-3H3
InChIKeyCBJHHGBOGUBMSV-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.70
Rot. Bonds6

About 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 5085457) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID5085457
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESC#CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N2C)cc1OCC
InChIInChI=1S/C22H20N2O3S/c1-4-13-27-19-12-11-16(15-20(19)26-5-2)14-18-21(25)24(22(28)23(18)3)17-9-7-6-8-10-17/h1,6-12,14-15H,5,13H2,2-3H3
InChIKeyCBJHHGBOGUBMSV-UHFFFAOYSA-N
XLogP3.70
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2180414
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126054213
(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126048609
(5Z)-5-[(2-ethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126056705
(5Z)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126043004
(5Z)-5-[(2,4-diethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126040120
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126049522
2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126045986
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126040958
(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126049927
(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 1291330
(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6303765

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 5085457) is 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is C#CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N2C)cc1OCC.
What is the InChIKey of 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CBJHHGBOGUBMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-4-13-27-19-12-11-16(15-20(19)26-5-2)14-18-21(25)24(22(28)23(18)3)17-9-7-6-8-10-17/h1,6-12,14-15H,5,13H2,2-3H3.
What are the key properties of 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 392.48 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5085457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).