(5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H23N3O3S — CID 126114389

IUPAC(5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cccc(N2C(=O)/C(=C/c3cc(C)n(CC)c3C)C(=O)NC2=S)c1
InChIInChI=1S/C21H23N3O3S/c1-5-23-13(3)10-15(14(23)4)11-18-19(25)22-21(28)24(20(18)26)16-8-7-9-17(12-16)27-6-2/h7-12H,5-6H2,1-4H3,(H,22,25,28)/b18-11+
InChIKeyVISYFUCJCIAYJX-WOJGMQOQSA-N
MW397.50 g/mol
LogP3.35
Rot. Bonds5

About (5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126114389) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126114389
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cccc(N2C(=O)/C(=C/c3cc(C)n(CC)c3C)C(=O)NC2=S)c1
InChIInChI=1S/C21H23N3O3S/c1-5-23-13(3)10-15(14(23)4)11-18-19(25)22-21(28)24(20(18)26)16-8-7-9-17(12-16)27-6-2/h7-12H,5-6H2,1-4H3,(H,22,25,28)/b18-11+
InChIKeyVISYFUCJCIAYJX-WOJGMQOQSA-N
XLogP3.35
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5Z)-1-(2,3-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1314564
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261589
(5E)-1-(3-ethoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261578
(5Z)-1-(3-ethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126071608
(5Z)-1-(3-ethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209170
(5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126212006
(5Z)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1018736
(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 96876068
5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2937453
(5E)-1-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126193450
(2S)-2-[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126200364
(5Z)-1-(3-fluorophenyl)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126025489

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126114389) is (5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cccc(N2C(=O)/C(=C/c3cc(C)n(CC)c3C)C(=O)NC2=S)c1.
What is the InChIKey of (5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VISYFUCJCIAYJX-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-5-23-13(3)10-15(14(23)4)11-18-19(25)22-21(28)24(20(18)26)16-8-7-9-17(12-16)27-6-2/h7-12H,5-6H2,1-4H3,(H,22,25,28)/b18-11+.
What are the key properties of (5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 397.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126114389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).