5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H22N2O4S — CID 1344171

IUPAC5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OC
InChIInChI=1S/C19H22N2O4S/c1-6-8-13-9-12(11-15(25-7-2)16(13)24-5)10-14-17(22)20(3)19(26)21(4)18(14)23/h6,9-11H,1,7-8H2,2-5H3
InChIKeyKLVDEUAXZHMDTP-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.42
Rot. Bonds6

About 5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1344171) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1344171
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OC
InChIInChI=1S/C19H22N2O4S/c1-6-8-13-9-12(11-15(25-7-2)16(13)24-5)10-14-17(22)20(3)19(26)21(4)18(14)23/h6,9-11H,1,7-8H2,2-5H3
InChIKeyKLVDEUAXZHMDTP-UHFFFAOYSA-N
XLogP2.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione 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

5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126078624
5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3411673
(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126238634
(5E)-3-[4-(dimethylamino)phenyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346353
5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3976695
5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126072002
5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124533235
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1209944
1-ethoxy-2-methoxy-5-methyl-3-prop-2-enylbenzene
CID 21129917
methyl 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate
CID 126390813
2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 1003898
(5Z)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354872

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1344171) is 5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OC.
What is the InChIKey of 5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KLVDEUAXZHMDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-6-8-13-9-12(11-15(25-7-2)16(13)24-5)10-14-17(22)20(3)19(26)21(4)18(14)23/h6,9-11H,1,7-8H2,2-5H3.
What are the key properties of 5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 374.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1344171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).