8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C15H12N2O3S2 — CID 2999796

IUPAC8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)NC(=O)C32)cc1
InChIInChI=1S/C15H12N2O3S2/c1-6-2-4-7(5-3-6)8-9-10(13(19)16-12(9)18)21-14-11(8)22-15(20)17-14/h2-5,8-10H,1H3,(H,17,20)(H,16,18,19)
InChIKeyMIEJUNNYFIZEEM-UHFFFAOYSA-N
MW332.41 g/mol
LogP1.62
Rot. Bonds1

About 8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 2999796) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID2999796
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)NC(=O)C32)cc1
InChIInChI=1S/C15H12N2O3S2/c1-6-2-4-7(5-3-6)8-9-10(13(19)16-12(9)18)21-14-11(8)22-15(20)17-14/h2-5,8-10H,1H3,(H,17,20)(H,16,18,19)
InChIKeyMIEJUNNYFIZEEM-UHFFFAOYSA-N
XLogP1.62
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[([1,1'-Biphenyl]-4-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 46231484
2,4-Thiazolidinedione, 5-((3,4-dimethylphenyl)methyl)-
CID 3061688
5-[(4-Benzylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 46231434
5-[[4-[(E)-2-phenylethenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46231435
5-[(4-Methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3157017
8-(4-Fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
CID 18865997
8-(4-Fluorophenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
CID 18866011
2-Oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide
CID 75465175
(5S,6S,7R)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide
CID 97544876
(5S,6S,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide
CID 97544877
(5R,6S,7R)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide
CID 97544878
(5R,6S,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide
CID 97544879

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of 8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 2999796) is 8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.
What is the SMILES notation for 8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for 8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)NC(=O)C32)cc1.
What is the InChIKey of 8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is MIEJUNNYFIZEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c1-6-2-4-7(5-3-6)8-9-10(13(19)16-12(9)18)21-14-11(8)22-15(20)17-14/h2-5,8-10H,1H3,(H,17,20)(H,16,18,19).
What are the key properties of 8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 332.41 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 2999796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).