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

C23H25N3O4S — CID 96876068

IUPAC(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cccc(N2C(=O)/C(=C/c3ccc(N(CC)CC)cc3O)C(=O)NC2=S)c1
InChIInChI=1S/C23H25N3O4S/c1-4-25(5-2)16-11-10-15(20(27)14-16)12-19-21(28)24-23(31)26(22(19)29)17-8-7-9-18(13-17)30-6-3/h7-14,27H,4-6H2,1-3H3,(H,24,28,31)/b19-12+
InChIKeyYOOYRXVCYKFAGL-XDHOZWIPSA-N
MW439.54 g/mol
LogP3.47
Rot. Bonds7

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

(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 96876068) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is (5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID96876068
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cccc(N2C(=O)/C(=C/c3ccc(N(CC)CC)cc3O)C(=O)NC2=S)c1
InChIInChI=1S/C23H25N3O4S/c1-4-25(5-2)16-11-10-15(20(27)14-16)12-19-21(28)24-23(31)26(22(19)29)17-8-7-9-18(13-17)30-6-3/h7-14,27H,4-6H2,1-3H3,(H,24,28,31)/b19-12+
InChIKeyYOOYRXVCYKFAGL-XDHOZWIPSA-N
XLogP3.47
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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-[[4-(diethylamino)-2-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7345536
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261589
(5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114389
(5Z)-1-(3-ethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126071608
(5E)-1-(3-ethoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261578
(2S)-2-[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126200364
(5Z)-1-(3-ethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209170
5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1414409
(5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 5499226
(5E)-5-[(2-ethoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1235568
methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372771
1-(3-ethoxyphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348866

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 96876068) is (5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cccc(N2C(=O)/C(=C/c3ccc(N(CC)CC)cc3O)C(=O)NC2=S)c1.
What is the InChIKey of (5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YOOYRXVCYKFAGL-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-4-25(5-2)16-11-10-15(20(27)14-16)12-19-21(28)24-23(31)26(22(19)29)17-8-7-9-18(13-17)30-6-3/h7-14,27H,4-6H2,1-3H3,(H,24,28,31)/b19-12+.
What are the key properties of (5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 439.54 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 96876068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).