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

C24H19ClN2O7S2 — CID 78578799

About 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-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]-3-methoxyphenyl]-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 78578799) has the molecular formula C24H19ClN2O7S2 and a molecular weight of 547.01 g/mol. Its IUPAC name is 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-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]-3-methoxyphenyl]-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: 78578799
• Molecular Formula: C24H19ClN2O7S2
• Molecular Weight: 547.01 g/mol
• Exact Mass: 546.03
• IUPAC Name: 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
• SMILES: COc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(CC(=O)O)C(=O)C32)ccc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C24H19ClN2O7S2/c1-33-15-8-12(5-6-14(15)34-10-11-3-2-4-13(25)7-11)17-18-20(35-21-19(17)36-24(32)26-21)23(31)27(22(18)30)9-16(28)29/h2-8,17-18,20H,9-10H2,1H3,(H,26,32)(H,28,29)/t17-,18?,20?/m1/s1
• InChIKey: VZAXNSWNNIUHMX-PGYGNJIDSA-N
• XLogP: 3.35
• TPSA: 126.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.01
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-3-methoxyphenyl]-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]-3-methoxyphenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (CID 78578799) is 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-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]-3-methoxyphenyl]-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]-3-methoxyphenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is COc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(CC(=O)O)C(=O)C32)ccc1OCc1cccc(Cl)c1.

What is the InChIKey of 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-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 VZAXNSWNNIUHMX-PGYGNJIDSA-N. The full InChI is InChI=1S/C24H19ClN2O7S2/c1-33-15-8-12(5-6-14(15)34-10-11-3-2-4-13(25)7-11)17-18-20(35-21-19(17)36-24(32)26-21)23(31)27(22(18)30)9-16(28)29/h2-8,17-18,20H,9-10H2,1H3,(H,26,32)(H,28,29)/t17-,18?,20?/m1/s1.

What are the key properties of 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-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]-3-methoxyphenyl]-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 547.01 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-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 78578799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).