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

C20H13N3O6S — CID 2190079

IUPAC(5Z)-1-(furan-2-ylmethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H13N3O6S/c24-18-16(19(25)22(20(30)21-18)11-15-2-1-9-28-15)10-14-7-8-17(29-14)12-3-5-13(6-4-12)23(26)27/h1-10H,11H2,(H,21,24,30)/b16-10-
InChIKeyRJRLRMRXQKDNQH-YBEGLDIGSA-N
MW423.41 g/mol
LogP3.27
Rot. Bonds5

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

(5Z)-1-(furan-2-ylmethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2190079) has the molecular formula C20H13N3O6S and a molecular weight of 423.41 g/mol. Its IUPAC name is (5Z)-1-(furan-2-ylmethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(furan-2-ylmethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2190079
Molecular FormulaC20H13N3O6S
Molecular Weight423.41 g/mol
Exact Mass423.05
IUPAC Name(5Z)-1-(furan-2-ylmethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H13N3O6S/c24-18-16(19(25)22(20(30)21-18)11-15-2-1-9-28-15)10-14-7-8-17(29-14)12-3-5-13(6-4-12)23(26)27/h1-10H,11H2,(H,21,24,30)/b16-10-
InChIKeyRJRLRMRXQKDNQH-YBEGLDIGSA-N
XLogP3.27
TPSA118.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.27
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'}

Analyze (5Z)-1-(furan-2-ylmethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

N-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide
CID 702089
5-{[5-(4-nitrophenyl)furan-2-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 698872
N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 2567467
(5E)-1-(furan-2-ylmethyl)-5-{[5-(3-nitrophenyl)furan-2-yl]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1335166
(Z)-3-(furan-2-ylmethyl)-5-((5-(4-nitrophenyl)furan-2-yl)methylene)-2-thioxothiazolidin-4-one
CID 1606840
1-(furan-2-ylmethyl)-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
CID 49789350
Furan-2-yl-[4-[5-(4-nitrophenyl)furan-2-carbonyl]piperazin-1-yl]methanone
CID 4787966
N-(2-(furan-2-yl)-2-morpholinoethyl)-4-nitrobenzamide
CID 16194980
N-(2-furylmethyl)-1-(4-nitrobenzoyl)-4-piperidinecarboxamide
CID 1286185
5-[4-(dimethylamino)benzylidene]-1-(2-furylmethyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1305025
N-[(furan-2-ylmethyl)carbamothioyl]-2-nitrobenzamide
CID 1243255
1-[[5-(2-Nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 57392921

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(furan-2-ylmethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(furan-2-ylmethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2190079) is (5Z)-1-(furan-2-ylmethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(furan-2-ylmethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(furan-2-ylmethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of (5Z)-1-(furan-2-ylmethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RJRLRMRXQKDNQH-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H13N3O6S/c24-18-16(19(25)22(20(30)21-18)11-15-2-1-9-28-15)10-14-7-8-17(29-14)12-3-5-13(6-4-12)23(26)27/h1-10H,11H2,(H,21,24,30)/b16-10-.
What are the key properties of (5Z)-1-(furan-2-ylmethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(furan-2-ylmethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 423.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(furan-2-ylmethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2190079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).