2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione

C17H14N4O2S — CID 132933487

IUPAC2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione
SMILESCc1ccc(N2C(=O)c3ccccc3C3(NNC(=S)N3)C2=O)cc1
InChIInChI=1S/C17H14N4O2S/c1-10-6-8-11(9-7-10)21-14(22)12-4-2-3-5-13(12)17(15(21)23)18-16(24)19-20-17/h2-9,20H,1H3,(H2,18,19,24)
InChIKeyJNGUUBBNSQFJLH-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.32
Rot. Bonds1

About 2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione

2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione (PubChem CID 132933487) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione.

Molecular Properties

Compound Name2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione
PubChem CID132933487
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione
SMILESCc1ccc(N2C(=O)c3ccccc3C3(NNC(=S)N3)C2=O)cc1
InChIInChI=1S/C17H14N4O2S/c1-10-6-8-11(9-7-10)21-14(22)12-4-2-3-5-13(12)17(15(21)23)18-16(24)19-20-17/h2-9,20H,1H3,(H2,18,19,24)
InChIKeyJNGUUBBNSQFJLH-UHFFFAOYSA-N
XLogP1.32
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione with MolForge

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
(5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171978486
2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione
CID 168518003
2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione
CID 4677085
4-ethyl-4-hydroxy-2-phenylisoquinoline-1,3-dione
CID 15370514
2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione
CID 168518349
(3R)-3-hydroxy-2-(4-methylphenyl)-3-phenylisoindol-1-one
CID 7000102
2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione
CID 168518111
(3Z)-2-(4-methylphenyl)-3-(trimethylsilylmethylidene)isoindol-1-one
CID 177436247
2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58823050
2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one
CID 58963193
2-methyl-5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 59133266

Frequently Asked Questions

What is the IUPAC name of 2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione?
The IUPAC name of 2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione (CID 132933487) is 2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione.
What is the SMILES notation for 2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione?
The canonical SMILES for 2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione is Cc1ccc(N2C(=O)c3ccccc3C3(NNC(=S)N3)C2=O)cc1.
What is the InChIKey of 2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione?
The InChIKey is JNGUUBBNSQFJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-10-6-8-11(9-7-10)21-14(22)12-4-2-3-5-13(12)17(15(21)23)18-16(24)19-20-17/h2-9,20H,1H3,(H2,18,19,24).
What are the key properties of 2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione?
2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione has a molecular weight of 338.39 g/mol, XLogP of 1.32, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-methylphenyl)-5-sulfanylidenespiro[1,2,4-triazolidine-3,4'-isoquinoline]-1',3'-dione is sourced from PubChem (CID 132933487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).