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

C21H11ClFN3O5S — CID 2288554

IUPAC(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C21H11ClFN3O5S/c22-16-7-1-11(9-17(16)26(29)30)18-8-6-14(31-18)10-15-19(27)24-21(32)25(20(15)28)13-4-2-12(23)3-5-13/h1-10H,(H,24,27,32)/b15-10+
InChIKeyMURYFVBWENEDTA-XNTDXEJSSA-N
MW471.85 g/mol
LogP4.48
Rot. Bonds4

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

(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2288554) has the molecular formula C21H11ClFN3O5S and a molecular weight of 471.85 g/mol. Its IUPAC name is (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2288554
Molecular FormulaC21H11ClFN3O5S
Molecular Weight471.85 g/mol
Exact Mass471.01
IUPAC Name(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C21H11ClFN3O5S/c22-16-7-1-11(9-17(16)26(29)30)18-8-6-14(31-18)10-15-19(27)24-21(32)25(20(15)28)13-4-2-12(23)3-5-13/h1-10H,(H,24,27,32)/b15-10+
InChIKeyMURYFVBWENEDTA-XNTDXEJSSA-N
XLogP4.48
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.85
LogP ≤ 54.48
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': '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

(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126248263
5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3588939
(5E)-1-(3-chloro-4-methylphenyl)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236772
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1114711
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126148431
(5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1312884
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2254558
2-chloro-4-[5-[(E)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 171983122
(5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532572
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239950
(5E)-1-(4-bromophenyl)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 98114740
(5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126384516

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2288554) is (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1.
What is the InChIKey of (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MURYFVBWENEDTA-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H11ClFN3O5S/c22-16-7-1-11(9-17(16)26(29)30)18-8-6-14(31-18)10-15-19(27)24-21(32)25(20(15)28)13-4-2-12(23)3-5-13/h1-10H,(H,24,27,32)/b15-10+.
What are the key properties of (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 471.85 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2288554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).