(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H27N3O3S — CID 50866494

IUPAC(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1c2ccc(/C=C3/C(=O)NC(=S)N(c4ccc(OC)cc4)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C26H27N3O3S/c1-6-28-22-12-7-17(13-20(22)16(2)15-26(28,3)4)14-21-23(30)27-25(33)29(24(21)31)18-8-10-19(32-5)11-9-18/h7-15H,6H2,1-5H3,(H,27,30,33)/b21-14-
InChIKeyZEGWJXKBZHBPTG-STZFKDTASA-N
MW461.59 g/mol
LogP4.55
Rot. Bonds4

About (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50866494) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID50866494
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1c2ccc(/C=C3/C(=O)NC(=S)N(c4ccc(OC)cc4)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C26H27N3O3S/c1-6-28-22-12-7-17(13-20(22)16(2)15-26(28,3)4)14-21-23(30)27-25(33)29(24(21)31)18-8-10-19(32-5)11-9-18/h7-15H,6H2,1-5H3,(H,27,30,33)/b21-14-
InChIKeyZEGWJXKBZHBPTG-STZFKDTASA-N
XLogP4.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.55
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': 'anil_di_alk_B(251)', '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 (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

(5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50868366
(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99888189
(5E)-1-(2-ethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99888143
(5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99888193
(5Z)-1-(4-methoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50869851
(5E)-1-phenyl-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 99887413
(5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 50866741
(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50865735
(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50866049
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442514
(5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50866708
(5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 99887337

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50866494) is (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1c2ccc(/C=C3/C(=O)NC(=S)N(c4ccc(OC)cc4)C3=O)cc2C(C)=CC1(C)C.
What is the InChIKey of (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZEGWJXKBZHBPTG-STZFKDTASA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-6-28-22-12-7-17(13-20(22)16(2)15-26(28,3)4)14-21-23(30)27-25(33)29(24(21)31)18-8-10-19(32-5)11-9-18/h7-15H,6H2,1-5H3,(H,27,30,33)/b21-14-.
What are the key properties of (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 461.59 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50866494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).