2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

C23H17ClN2O6S2 — CID 78578784

About 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (PubChem CID 78578784) has the molecular formula C23H17ClN2O6S2 and a molecular weight of 516.98 g/mol. Its IUPAC name is 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
• PubChem CID: 78578784
• Molecular Formula: C23H17ClN2O6S2
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.02
• IUPAC Name: 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)C2Sc3[nH]c(=O)sc3[C@H](c3ccc(OCc4cccc(Cl)c4)cc3)C2C1=O
• InChI: InChI=1S/C23H17ClN2O6S2/c24-13-3-1-2-11(8-13)10-32-14-6-4-12(5-7-14)16-17-19(33-20-18(16)34-23(31)25-20)22(30)26(21(17)29)9-15(27)28/h1-8,16-17,19H,9-10H2,(H,25,31)(H,27,28)/t16-,17?,19?/m1/s1
• InChIKey: QFULODYERDCJLA-LRYGQEGESA-N
• XLogP: 3.34
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	3.34
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

The IUPAC name of 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (CID 78578784) is 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid.

What is the SMILES notation for 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

The canonical SMILES for 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is O=C(O)CN1C(=O)C2Sc3[nH]c(=O)sc3[C@H](c3ccc(OCc4cccc(Cl)c4)cc3)C2C1=O.

What is the InChIKey of 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

The InChIKey is QFULODYERDCJLA-LRYGQEGESA-N. The full InChI is InChI=1S/C23H17ClN2O6S2/c24-13-3-1-2-11(8-13)10-32-14-6-4-12(5-7-14)16-17-19(33-20-18(16)34-23(31)25-20)22(30)26(21(17)29)9-15(27)28/h1-8,16-17,19H,9-10H2,(H,25,31)(H,27,28)/t16-,17?,19?/m1/s1.

What are the key properties of 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid has a molecular weight of 516.98 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is sourced from PubChem (CID 78578784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).