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

C19H14Cl2N2O3S — CID 2889818

IUPAC5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1Cl
InChIInChI=1S/C19H14Cl2N2O3S/c1-2-26-16-7-6-11(9-15(16)21)8-14-17(24)22-19(27)23(18(14)25)13-5-3-4-12(20)10-13/h3-10H,2H2,1H3,(H,22,24,27)
InChIKeyCIOFDKKWAGKXNJ-UHFFFAOYSA-N
MW421.31 g/mol
LogP4.22
Rot. Bonds4

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

5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2889818) has the molecular formula C19H14Cl2N2O3S and a molecular weight of 421.31 g/mol. Its IUPAC name is 5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2889818
Molecular FormulaC19H14Cl2N2O3S
Molecular Weight421.31 g/mol
Exact Mass420.01
IUPAC Name5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1Cl
InChIInChI=1S/C19H14Cl2N2O3S/c1-2-26-16-7-6-11(9-15(16)21)8-14-17(24)22-19(27)23(18(14)25)13-5-3-4-12(20)10-13/h3-10H,2H2,1H3,(H,22,24,27)
InChIKeyCIOFDKKWAGKXNJ-UHFFFAOYSA-N
XLogP4.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.22
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'}

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Related Compounds

(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2270971
1-(3-chlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861156
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261589
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1372867
1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91287183
(5E)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2284836
5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2899216
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6216386
(5E)-1-(2-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126226941
2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid
CID 2896960
(5E)-1-(3-bromophenyl)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021435
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028526

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2889818) is 5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1ccc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CIOFDKKWAGKXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3S/c1-2-26-16-7-6-11(9-15(16)21)8-14-17(24)22-19(27)23(18(14)25)13-5-3-4-12(20)10-13/h3-10H,2H2,1H3,(H,22,24,27).
What are the key properties of 5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 421.31 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2889818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).