(5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H8FN3O4S2 — CID 2274231

IUPAC(5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H8FN3O4S2/c16-8-1-3-9(4-2-8)18-14(21)11(13(20)17-15(18)24)7-10-5-6-12(25-10)19(22)23/h1-7H,(H,17,20,24)/b11-7-
InChIKeyFYHCSJAPGVFZEF-XFFZJAGNSA-N
MW377.38 g/mol
LogP2.63
Rot. Bonds3

About (5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2274231) has the molecular formula C15H8FN3O4S2 and a molecular weight of 377.38 g/mol. Its IUPAC name is (5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2274231
Molecular FormulaC15H8FN3O4S2
Molecular Weight377.38 g/mol
Exact Mass376.99
IUPAC Name(5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H8FN3O4S2/c16-8-1-3-9(4-2-8)18-14(21)11(13(20)17-15(18)24)7-10-5-6-12(25-10)19(22)23/h1-7H,(H,17,20,24)/b11-7-
InChIKeyFYHCSJAPGVFZEF-XFFZJAGNSA-N
XLogP2.63
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.63
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

1-(4-methylphenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870635
1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353329
1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870625
(5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1312884
5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3658582
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2288554
(3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one
CID 74982383
(5E)-1-(4-fluorophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50874249
(5Z)-1-(4-fluorophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73254321
(5Z)-1-(4-chlorophenyl)-5-[(2-methyl-4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209204
5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1341940
1-(4-fluorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1313290

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2274231) is (5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FYHCSJAPGVFZEF-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H8FN3O4S2/c16-8-1-3-9(4-2-8)18-14(21)11(13(20)17-15(18)24)7-10-5-6-12(25-10)19(22)23/h1-7H,(H,17,20,24)/b11-7-.
What are the key properties of (5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 377.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2274231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).