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

C15H10N4O4S — CID 4106049

IUPAC5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N4O4S/c20-13-12(14(21)17-15(24)16-13)8-11-2-1-7-18(11)9-3-5-10(6-4-9)19(22)23/h1-8H,(H2,16,17,20,21,24)
InChIKeyGFNQUOQJWYCJOP-UHFFFAOYSA-N
MW342.34 g/mol
LogP1.30
Rot. Bonds3

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

5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 4106049) has the molecular formula C15H10N4O4S and a molecular weight of 342.34 g/mol. Its IUPAC name is 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID4106049
Molecular FormulaC15H10N4O4S
Molecular Weight342.34 g/mol
Exact Mass342.04
IUPAC Name5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N4O4S/c20-13-12(14(21)17-15(24)16-13)8-11-2-1-7-18(11)9-3-5-10(6-4-9)19(22)23/h1-8H,(H2,16,17,20,21,24)
InChIKeyGFNQUOQJWYCJOP-UHFFFAOYSA-N
XLogP1.30
TPSA106.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
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

5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2281234
5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 712263
(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236252
(5E)-1-[(4-fluorophenyl)methyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1311995
(5E)-1-(4-methoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021626
1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 2915257
(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2177880
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126113773
5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 676834
1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1352777
(4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 5341137
(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126251486

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 4106049) is 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cccn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GFNQUOQJWYCJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O4S/c20-13-12(14(21)17-15(24)16-13)8-11-2-1-7-18(11)9-3-5-10(6-4-9)19(22)23/h1-8H,(H2,16,17,20,21,24).
What are the key properties of 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 342.34 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 4106049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).