2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide

C29H19ClF3N3O6S2 — CID 78580180

About 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide

2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide (PubChem CID 78580180) has the molecular formula C29H19ClF3N3O6S2 and a molecular weight of 662.07 g/mol. Its IUPAC name is 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
• PubChem CID: 78580180
• Molecular Formula: C29H19ClF3N3O6S2
• Molecular Weight: 662.07 g/mol
• Exact Mass: 661.04
• IUPAC Name: 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
• SMILES: O=C(COc1ccc(Cl)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21)Nc1ccc(O)cc1
• InChI: InChI=1S/C29H19ClF3N3O6S2/c30-13-5-10-19(42-12-20(38)34-14-6-8-15(37)9-7-14)16(11-13)21-22-24(43-25-23(21)44-28(41)35-25)27(40)36(26(22)39)18-4-2-1-3-17(18)29(31,32)33/h1-11,21-22,24,37H,12H2,(H,34,38)(H,35,41)/t21-,22?,24?/m1/s1
• InChIKey: CKRFZUPXGLOGIB-ZLHNRXBCSA-N
• XLogP: 5.63
• TPSA: 128.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.07
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide (CID 78580180) is 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide.

What is the SMILES notation for 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide?

The canonical SMILES for 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide is O=C(COc1ccc(Cl)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21)Nc1ccc(O)cc1.

What is the InChIKey of 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide?

The InChIKey is CKRFZUPXGLOGIB-ZLHNRXBCSA-N. The full InChI is InChI=1S/C29H19ClF3N3O6S2/c30-13-5-10-19(42-12-20(38)34-14-6-8-15(37)9-7-14)16(11-13)21-22-24(43-25-23(21)44-28(41)35-25)27(40)36(26(22)39)18-4-2-1-3-17(18)29(31,32)33/h1-11,21-22,24,37H,12H2,(H,34,38)(H,35,41)/t21-,22?,24?/m1/s1.

What are the key properties of 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide?

2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 662.07 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 78580180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).