(5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H17ClN2O3S — CID 126234611

IUPAC(5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C20H17ClN2O3S/c1-3-26-15-8-5-13(6-9-15)10-16-18(24)22-20(27)23(19(16)25)14-7-4-12(2)17(21)11-14/h4-11H,3H2,1-2H3,(H,22,24,27)/b16-10+
InChIKeyAAABPGZVQUWTMY-MHWRWJLKSA-N
MW400.89 g/mol
LogP3.88
Rot. Bonds4

About (5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126234611) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is (5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126234611
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name(5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C20H17ClN2O3S/c1-3-26-15-8-5-13(6-9-15)10-16-18(24)22-20(27)23(19(16)25)14-7-4-12(2)17(21)11-14/h4-11H,3H2,1-2H3,(H,22,24,27)/b16-10+
InChIKeyAAABPGZVQUWTMY-MHWRWJLKSA-N
XLogP3.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.88
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-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

(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261589
(5E)-1-(3-chloro-4-methylphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126238940
5-[(4-ethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90709855
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237414
(5E)-1-(3-ethoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261578
propan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193841
(5E)-1-(3-chloro-4-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126235957
(5Z)-1-(3-ethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209170
(5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50857170
(5E)-1-(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363676
(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6020450
(5E)-1-(3-chloro-4-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126248584

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126234611) is (5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc1.
What is the InChIKey of (5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is AAABPGZVQUWTMY-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-3-26-15-8-5-13(6-9-15)10-16-18(24)22-20(27)23(19(16)25)14-7-4-12(2)17(21)11-14/h4-11H,3H2,1-2H3,(H,22,24,27)/b16-10+.
What are the key properties of (5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 400.89 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126234611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).