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

C21H16N2O4S2 — CID 43849793

IUPAC8-(2-hydroxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4ccccc4O)C3C2=O)cc1
InChIInChI=1S/C21H16N2O4S2/c1-10-6-8-11(9-7-10)23-19(25)15-14(12-4-2-3-5-13(12)24)16-18(22-21(27)29-16)28-17(15)20(23)26/h2-9,14-15,17,24H,1H3,(H,22,27)
InChIKeyJWTPBDSNNIHTAK-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.25
Rot. Bonds2

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

8-(2-hydroxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43849793) has the molecular formula C21H16N2O4S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 8-(2-hydroxyphenyl)-11-(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-(2-hydroxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID43849793
Molecular FormulaC21H16N2O4S2
Molecular Weight424.50 g/mol
Exact Mass424.06
IUPAC Name8-(2-hydroxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4ccccc4O)C3C2=O)cc1
InChIInChI=1S/C21H16N2O4S2/c1-10-6-8-11(9-7-10)23-19(25)15-14(12-4-2-3-5-13(12)24)16-18(22-21(27)29-16)28-17(15)20(23)26/h2-9,14-15,17,24H,1H3,(H,22,27)
InChIKeyJWTPBDSNNIHTAK-UHFFFAOYSA-N
XLogP3.25
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

11-(4-chlorophenyl)-8-(2-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849918
(1R,8R,9R)-11-(4-chlorophenyl)-8-(2-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251351
(1S,8S,9R)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 92541600
ethyl 2-[2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
CID 43851854
(1R,8R,9R)-11-(4-methoxyphenyl)-8-(2-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251597
8-(2-hydroxyphenyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850269
N-(4-hydroxyphenyl)-2-[2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43851851
(8S)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78578693
8-(4-methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 3639154
(1S,8R,9S)-8-(4-methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 92540129
(1R,8R,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 98350349
(1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 51525205

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyphenyl)-11-(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-(2-hydroxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43849793) is 8-(2-hydroxyphenyl)-11-(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-(2-hydroxyphenyl)-11-(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-(2-hydroxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4ccccc4O)C3C2=O)cc1.
What is the InChIKey of 8-(2-hydroxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is JWTPBDSNNIHTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-10-6-8-11(9-7-10)23-19(25)15-14(12-4-2-3-5-13(12)24)16-18(22-21(27)29-16)28-17(15)20(23)26/h2-9,14-15,17,24H,1H3,(H,22,27).
What are the key properties of 8-(2-hydroxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
8-(2-hydroxyphenyl)-11-(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 424.50 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyphenyl)-11-(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 43849793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).