5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H23ClN2O4S — CID 91119437

IUPAC5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2ccc(OC)c(COc3cc(C)c(Cl)c(C)c3)c2)C(=O)NC1=S
InChIInChI=1S/C24H23ClN2O4S/c1-5-8-27-23(29)19(22(28)26-24(27)32)12-16-6-7-20(30-4)17(11-16)13-31-18-9-14(2)21(25)15(3)10-18/h5-7,9-12H,1,8,13H2,2-4H3,(H,26,28,32)
InChIKeyCKKGTWQRFSPOLX-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.36
Rot. Bonds7

About 5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91119437) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is 5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91119437
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Name5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2ccc(OC)c(COc3cc(C)c(Cl)c(C)c3)c2)C(=O)NC1=S
InChIInChI=1S/C24H23ClN2O4S/c1-5-8-27-23(29)19(22(28)26-24(27)32)12-16-6-7-20(30-4)17(11-16)13-31-18-9-14(2)21(25)15(3)10-18/h5-7,9-12H,1,8,13H2,2-4H3,(H,26,28,32)
InChIKeyCKKGTWQRFSPOLX-UHFFFAOYSA-N
XLogP4.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.36
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': 'isolated_alkene', '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)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258241
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124670241
1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90905618
2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 2930333
(5Z)-5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548382
1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91248077
5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 3115140
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6269774
methyl 5-[[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 6174688
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90918643
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1358679

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91119437) is 5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2ccc(OC)c(COc3cc(C)c(Cl)c(C)c3)c2)C(=O)NC1=S.
What is the InChIKey of 5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CKKGTWQRFSPOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-5-8-27-23(29)19(22(28)26-24(27)32)12-16-6-7-20(30-4)17(11-16)13-31-18-9-14(2)21(25)15(3)10-18/h5-7,9-12H,1,8,13H2,2-4H3,(H,26,28,32).
What are the key properties of 5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 470.98 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91119437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).