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

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

(8S)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 78579392) has the molecular formula C28H20BrClN2O4S2 and a molecular weight of 627.97 g/mol. Its IUPAC name is (8S)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-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 Name	(8S)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID	78579392
Molecular Formula	C28H20BrClN2O4S2
Molecular Weight	627.97 g/mol
Exact Mass	625.97
IUPAC Name	(8S)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILES	Cc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4[C@H](c4cc(Br)ccc4OCc4cccc(Cl)c4)C3C2=O)cc1
InChI	InChI=1S/C28H20BrClN2O4S2/c1-14-5-8-18(9-6-14)32-26(33)22-21(23-25(31-28(35)38-23)37-24(22)27(32)34)19-12-16(29)7-10-20(19)36-13-15-3-2-4-17(30)11-15/h2-12,21-22,24H,13H2,1H3,(H,31,35)/t21-,22?,24?/m1/s1
InChIKey	XTXMHQXWRPYMFI-ZLHNRXBCSA-N
XLogP	6.54
TPSA	79.47 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.97
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-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 (8S)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 78579392) is (8S)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-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 (8S)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-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 (8S)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-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)sc4[C@H](c4cc(Br)ccc4OCc4cccc(Cl)c4)C3C2=O)cc1.

What is the InChIKey of (8S)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-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 XTXMHQXWRPYMFI-ZLHNRXBCSA-N. The full InChI is InChI=1S/C28H20BrClN2O4S2/c1-14-5-8-18(9-6-14)32-26(33)22-21(23-25(31-28(35)38-23)37-24(22)27(32)34)19-12-16(29)7-10-20(19)36-13-15-3-2-4-17(30)11-15/h2-12,21-22,24H,13H2,1H3,(H,31,35)/t21-,22?,24?/m1/s1.

What are the key properties of (8S)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(8S)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-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 627.97 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-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 78579392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).