(5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H15N3O6S — CID 73254326

IUPAC(5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NC1=S
InChIInChI=1S/C18H15N3O6S/c1-26-9-8-20-17(23)14(16(22)19-18(20)28)10-13-6-7-15(27-13)11-2-4-12(5-3-11)21(24)25/h2-7,10H,8-9H2,1H3,(H,19,22,28)/b14-10+
InChIKeyICBYPIBKUGWQNC-GXDHUFHOSA-N
MW401.40 g/mol
LogP2.13
Rot. Bonds6

About (5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 73254326) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is (5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID73254326
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Name(5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NC1=S
InChIInChI=1S/C18H15N3O6S/c1-26-9-8-20-17(23)14(16(22)19-18(20)28)10-13-6-7-15(27-13)11-2-4-12(5-3-11)21(24)25/h2-7,10H,8-9H2,1H3,(H,19,22,28)/b14-10+
InChIKeyICBYPIBKUGWQNC-GXDHUFHOSA-N
XLogP2.13
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91970215
(5Z)-1-(2-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239414
1-(2-fluorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347879
1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109592
(5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5433663
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73254345
(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1359205
5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3625340
(5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126045189
(5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
CID 21380705
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2170125
ethyl 4-[5-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1359879

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 73254326) is (5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COCCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NC1=S.
What is the InChIKey of (5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ICBYPIBKUGWQNC-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H15N3O6S/c1-26-9-8-20-17(23)14(16(22)19-18(20)28)10-13-6-7-15(27-13)11-2-4-12(5-3-11)21(24)25/h2-7,10H,8-9H2,1H3,(H,19,22,28)/b14-10+.
What are the key properties of (5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 401.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 73254326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).