1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C15H8ClN3O5S — CID 1353329

IUPAC1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H8ClN3O5S/c16-8-1-3-9(4-2-8)18-14(21)11(13(20)17-15(18)22)7-10-5-6-12(25-10)19(23)24/h1-7H,(H,17,20,22)
InChIKeyAYWISJSZQITMBR-UHFFFAOYSA-N
MW377.77 g/mol
LogP2.98
Rot. Bonds3

About 1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1353329) has the molecular formula C15H8ClN3O5S and a molecular weight of 377.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1353329
Molecular FormulaC15H8ClN3O5S
Molecular Weight377.77 g/mol
Exact Mass376.99
IUPAC Name1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H8ClN3O5S/c16-8-1-3-9(4-2-8)18-14(21)11(13(20)17-15(18)22)7-10-5-6-12(25-10)19(23)24/h1-7H,(H,17,20,22)
InChIKeyAYWISJSZQITMBR-UHFFFAOYSA-N
XLogP2.98
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.77
LogP ≤ 52.98
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

(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2267004
(5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2274231
1-(4-methylphenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870635
1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353327
1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323619
(5E)-1-(4-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6148901
1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884564
1-(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 879136
(5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126223846
(5Z)-1-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6935141
1-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1237685
2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate
CID 2267283

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1353329) is 1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc([N+](=O)[O-])s1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is AYWISJSZQITMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN3O5S/c16-8-1-3-9(4-2-8)18-14(21)11(13(20)17-15(18)22)7-10-5-6-12(25-10)19(23)24/h1-7H,(H,17,20,22).
What are the key properties of 1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 377.77 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1353329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).