(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H18N2O3S — CID 1359626

IUPAC(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C/c2c(OCC)ccc3ccccc23)C(=O)NC1=S
InChIInChI=1S/C20H18N2O3S/c1-3-11-22-19(24)16(18(23)21-20(22)26)12-15-14-8-6-5-7-13(14)9-10-17(15)25-4-2/h3,5-10,12H,1,4,11H2,2H3,(H,21,23,26)/b16-12+
InChIKeyNVZMCLSGIUSJOI-FOWTUZBSSA-N
MW366.44 g/mol
LogP3.05
Rot. Bonds5

About (5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1359626) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is (5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1359626
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C/c2c(OCC)ccc3ccccc23)C(=O)NC1=S
InChIInChI=1S/C20H18N2O3S/c1-3-11-22-19(24)16(18(23)21-20(22)26)12-15-14-8-6-5-7-13(14)9-10-17(15)25-4-2/h3,5-10,12H,1,4,11H2,2H3,(H,21,23,26)/b16-12+
InChIKeyNVZMCLSGIUSJOI-FOWTUZBSSA-N
XLogP3.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1238668
5-[(2-ethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879516
(5E)-1-(3,5-dimethylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016129
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126112197
5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2940043
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90918643
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377441
5-[(1,2-dimethylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91213032
5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
5-(1-benzothiophen-3-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91251863
5-[(2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2840531
1-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3125421

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1359626) is (5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C/c2c(OCC)ccc3ccccc23)C(=O)NC1=S.
What is the InChIKey of (5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NVZMCLSGIUSJOI-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-3-11-22-19(24)16(18(23)21-20(22)26)12-15-14-8-6-5-7-13(14)9-10-17(15)25-4-2/h3,5-10,12H,1,4,11H2,2H3,(H,21,23,26)/b16-12+.
What are the key properties of (5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 366.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1359626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).