1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H17ClN2O4S — CID 91287183

IUPAC1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C20H17ClN2O4S/c1-3-27-16-9-4-12(11-17(16)26-2)10-15-18(24)22-20(28)23(19(15)25)14-7-5-13(21)6-8-14/h4-11H,3H2,1-2H3,(H,22,24,28)
InChIKeyZHRMJIJXLYUJPB-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.58
Rot. Bonds5

About 1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91287183) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91287183
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C20H17ClN2O4S/c1-3-27-16-9-4-12(11-17(16)26-2)10-15-18(24)22-20(28)23(19(15)25)14-7-5-13(21)6-8-14/h4-11H,3H2,1-2H3,(H,22,24,28)
InChIKeyZHRMJIJXLYUJPB-UHFFFAOYSA-N
XLogP3.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.58
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

2-[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 91101026
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258028
5-[(3,4-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5129256
4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 2879399
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442514
3-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3963361
3-[[4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 124531270
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1019664
5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2889818
1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90905618
1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4667276
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126376012

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91287183) is 1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZHRMJIJXLYUJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-3-27-16-9-4-12(11-17(16)26-2)10-15-18(24)22-20(28)23(19(15)25)14-7-5-13(21)6-8-14/h4-11H,3H2,1-2H3,(H,22,24,28).
What are the key properties of 1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 416.89 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91287183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).