5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H17ClN2O3S — CID 1401885

IUPAC5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccc(OCc3ccccc3Cl)cc2)C(=O)NC1=S
InChIInChI=1S/C20H17ClN2O3S/c1-2-23-19(25)16(18(24)22-20(23)27)11-13-7-9-15(10-8-13)26-12-14-5-3-4-6-17(14)21/h3-11H,2,12H2,1H3,(H,22,24,27)
InChIKeyYIJNLFDOFACERT-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.57
Rot. Bonds5

About 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1401885) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1401885
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccc(OCc3ccccc3Cl)cc2)C(=O)NC1=S
InChIInChI=1S/C20H17ClN2O3S/c1-2-23-19(25)16(18(24)22-20(23)27)11-13-7-9-15(10-8-13)26-12-14-5-3-4-6-17(14)21/h3-11H,2,12H2,1H3,(H,22,24,27)
InChIKeyYIJNLFDOFACERT-UHFFFAOYSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.57
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

(5E)-1-ethyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71453984
5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1331639
(5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71452171
5-[[4-(dimethylamino)phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 890668
(3Z)-3-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126119921
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1340473
1-ethyl-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6614738
5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4070399
(5Z)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2287016
(5E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2287015
(5E)-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1354902
(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 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1401885) is 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2ccc(OCc3ccccc3Cl)cc2)C(=O)NC1=S.
What is the InChIKey of 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YIJNLFDOFACERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-2-23-19(25)16(18(24)22-20(23)27)11-13-7-9-15(10-8-13)26-12-14-5-3-4-6-17(14)21/h3-11H,2,12H2,1H3,(H,22,24,27).
What are the key properties of 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 400.89 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1401885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).