(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H23N3O4S — CID 2187343

IUPAC(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(Cc3ccco3)C2=O)c(OC)c1
InChIInChI=1S/C21H23N3O4S/c1-4-23(5-2)15-9-8-14(18(12-15)27-3)11-17-19(25)22-21(29)24(20(17)26)13-16-7-6-10-28-16/h6-12H,4-5,13H2,1-3H3,(H,22,25,29)/b17-11+
InChIKeyYNECTLVPNCDQDL-GZTJUZNOSA-N
MW413.50 g/mol
LogP2.96
Rot. Bonds7

About (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2187343) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2187343
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(Cc3ccco3)C2=O)c(OC)c1
InChIInChI=1S/C21H23N3O4S/c1-4-23(5-2)15-9-8-14(18(12-15)27-3)11-17-19(25)22-21(29)24(20(17)26)13-16-7-6-10-28-16/h6-12H,4-5,13H2,1-3H3,(H,22,25,29)/b17-11+
InChIKeyYNECTLVPNCDQDL-GZTJUZNOSA-N
XLogP2.96
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
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

5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1304154
1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2937539
5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1414409
1-benzyl-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4126737
(5Z)-1-(furan-2-ylmethyl)-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1335079
5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2893043
(3E)-3-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126202963
(5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 56689517
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1135453
(5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126104621
(5E)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1307175
(5Z)-5-[(2-ethoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 9039578

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2187343) is (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(Cc3ccco3)C2=O)c(OC)c1.
What is the InChIKey of (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YNECTLVPNCDQDL-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-23(5-2)15-9-8-14(18(12-15)27-3)11-17-19(25)22-21(29)24(20(17)26)13-16-7-6-10-28-16/h6-12H,4-5,13H2,1-3H3,(H,22,25,29)/b17-11+.
What are the key properties of (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 413.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2187343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).