(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H14N2O5S — CID 21214148

IUPAC(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc2c(cc1/C=C1\C(=O)NC(=S)N(C)C1=O)OCO2
InChIInChI=1S/C15H14N2O5S/c1-3-20-10-6-12-11(21-7-22-12)5-8(10)4-9-13(18)16-15(23)17(2)14(9)19/h4-6H,3,7H2,1-2H3,(H,16,18,23)/b9-4+
InChIKeyOMSYOVUUYGZUKI-RUDMXATFSA-N
MW334.35 g/mol
LogP1.07
Rot. Bonds3

About (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 21214148) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID21214148
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc2c(cc1/C=C1\C(=O)NC(=S)N(C)C1=O)OCO2
InChIInChI=1S/C15H14N2O5S/c1-3-20-10-6-12-11(21-7-22-12)5-8(10)4-9-13(18)16-15(23)17(2)14(9)19/h4-6H,3,7H2,1-2H3,(H,16,18,23)/b9-4+
InChIKeyOMSYOVUUYGZUKI-RUDMXATFSA-N
XLogP1.07
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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

(5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2186162
(5Z)-1-(2,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126108154
(5Z)-1-(3-ethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126071608
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126255727
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126396207
(5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126104208
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3595366
1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1301201
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione
CID 896566
(5Z)-1-(4-ethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126118131
5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2940043
(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126151673

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 21214148) is (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc2c(cc1/C=C1\C(=O)NC(=S)N(C)C1=O)OCO2.
What is the InChIKey of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is OMSYOVUUYGZUKI-RUDMXATFSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-3-20-10-6-12-11(21-7-22-12)5-8(10)4-9-13(18)16-15(23)17(2)14(9)19/h4-6H,3,7H2,1-2H3,(H,16,18,23)/b9-4+.
What are the key properties of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 334.35 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 21214148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).