N-(3,4-dichlorophenyl)-2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide

About N-(3,4-dichlorophenyl)-2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide

N-(3,4-dichlorophenyl)-2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (PubChem CID 43852919) has the molecular formula C28H18Cl2FN3O5S2 and a molecular weight of 630.51 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

Molecular Properties

Compound Name	N-(3,4-dichlorophenyl)-2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
PubChem CID	43852919
Molecular Formula	C28H18Cl2FN3O5S2
Molecular Weight	630.51 g/mol
Exact Mass	629.00
IUPAC Name	N-(3,4-dichlorophenyl)-2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
SMILES	O=C(COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(F)cc4)C(=O)C32)cc1)Nc1ccc(Cl)c(Cl)c1
InChI	InChI=1S/C28H18Cl2FN3O5S2/c29-18-10-5-15(11-19(18)30)32-20(35)12-39-17-8-1-13(2-9-17)21-22-24(40-25-23(21)41-28(38)33-25)27(37)34(26(22)36)16-6-3-14(31)4-7-16/h1-11,21-22,24H,12H2,(H,32,35)(H,33,38)
InChIKey	SOOHIGOWIZGNIU-UHFFFAOYSA-N
XLogP	5.70
TPSA	108.57 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.51
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-(3,4-dichlorophenyl)-2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 43852919) is N-(3,4-dichlorophenyl)-2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

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

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is O=C(COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(F)cc4)C(=O)C32)cc1)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is SOOHIGOWIZGNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2FN3O5S2/c29-18-10-5-15(11-19(18)30)32-20(35)12-39-17-8-1-13(2-9-17)21-22-24(40-25-23(21)41-28(38)33-25)27(37)34(26(22)36)16-6-3-14(31)4-7-16/h1-11,21-22,24H,12H2,(H,32,35)(H,33,38).

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

N-(3,4-dichlorophenyl)-2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide has a molecular weight of 630.51 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is sourced from PubChem (CID 43852919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).