5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H12N2O4S — CID 87613631

IUPAC5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc2occ(C=C3C(=O)NC(=S)NC3=O)c(=O)c2cc1C
InChIInChI=1S/C16H12N2O4S/c1-7-3-10-12(4-8(7)2)22-6-9(13(10)19)5-11-14(20)17-16(23)18-15(11)21/h3-6H,1-2H3,(H2,17,18,20,21,23)
InChIKeyMGSZUXHZACRXFG-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.32
Rot. Bonds1

About 5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 87613631) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID87613631
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc2occ(C=C3C(=O)NC(=S)NC3=O)c(=O)c2cc1C
InChIInChI=1S/C16H12N2O4S/c1-7-3-10-12(4-8(7)2)22-6-9(13(10)19)5-11-14(20)17-16(23)18-15(11)21/h3-6H,1-2H3,(H2,17,18,20,21,23)
InChIKeyMGSZUXHZACRXFG-UHFFFAOYSA-N
XLogP1.32
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

5-[(2-benzoyl-3-methyl-5-oxofuro[3,2-g]chromen-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 57395463
5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4746431
5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2186033
5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 951208
2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione
CID 132515921
5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6840039
(3Z)-5,6-dimethoxy-3-[(4-oxo-6-propan-2-ylchromen-3-yl)methylidene]-1H-indol-2-one
CID 58843050
1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90750515
(3E)-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one
CID 2360379
(5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 46258225
6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one
CID 4102790
4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile
CID 54608791

Frequently Asked Questions

What is the IUPAC name of 5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 87613631) is 5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc2occ(C=C3C(=O)NC(=S)NC3=O)c(=O)c2cc1C.
What is the InChIKey of 5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MGSZUXHZACRXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-7-3-10-12(4-8(7)2)22-6-9(13(10)19)5-11-14(20)17-16(23)18-15(11)21/h3-6H,1-2H3,(H2,17,18,20,21,23).
What are the key properties of 5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 328.35 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 87613631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).