2-[(8R)-8-[5-chloro-2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

C24H16Cl3N3O7S2 — CID 43851749

About 2-[(8R)-8-[5-chloro-2-[2-(3,4-dichloroanilino)-2-oxoethoxy]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-[(8R)-8-[5-chloro-2-[2-(3,4-dichloroanilino)-2-oxoethoxy]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 43851749) has the molecular formula C24H16Cl3N3O7S2 and a molecular weight of 628.90 g/mol. Its IUPAC name is 2-[(8R)-8-[5-chloro-2-[2-(3,4-dichloroanilino)-2-oxoethoxy]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-[(8R)-8-[5-chloro-2-[2-(3,4-dichloroanilino)-2-oxoethoxy]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: 43851749
• Molecular Formula: C24H16Cl3N3O7S2
• Molecular Weight: 628.90 g/mol
• Exact Mass: 626.95
• IUPAC Name: 2-[(8R)-8-[5-chloro-2-[2-(3,4-dichloroanilino)-2-oxoethoxy]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](c3cc(Cl)ccc3OCC(=O)Nc3ccc(Cl)c(Cl)c3)C2C1=O
• InChI: InChI=1S/C24H16Cl3N3O7S2/c25-9-1-4-14(37-8-15(31)28-10-2-3-12(26)13(27)6-10)11(5-9)17-18-20(38-21-19(17)39-24(36)29-21)23(35)30(22(18)34)7-16(32)33/h1-6,17-18,20H,7-8H2,(H,28,31)(H,29,36)(H,32,33)/t17-,18?,20?/m0/s1
• InChIKey: PSJZINNKNJQJJV-ZJRDLVKKSA-N
• XLogP: 4.09
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.90
LogP ≤ 5	4.09
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-8-[5-chloro-2-[2-(3,4-dichloroanilino)-2-oxoethoxy]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-[(8R)-8-[5-chloro-2-[2-(3,4-dichloroanilino)-2-oxoethoxy]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 43851749) is 2-[(8R)-8-[5-chloro-2-[2-(3,4-dichloroanilino)-2-oxoethoxy]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-[(8R)-8-[5-chloro-2-[2-(3,4-dichloroanilino)-2-oxoethoxy]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-[(8R)-8-[5-chloro-2-[2-(3,4-dichloroanilino)-2-oxoethoxy]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](c3cc(Cl)ccc3OCC(=O)Nc3ccc(Cl)c(Cl)c3)C2C1=O.

What is the InChIKey of 2-[(8R)-8-[5-chloro-2-[2-(3,4-dichloroanilino)-2-oxoethoxy]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 PSJZINNKNJQJJV-ZJRDLVKKSA-N. The full InChI is InChI=1S/C24H16Cl3N3O7S2/c25-9-1-4-14(37-8-15(31)28-10-2-3-12(26)13(27)6-10)11(5-9)17-18-20(38-21-19(17)39-24(36)29-21)23(35)30(22(18)34)7-16(32)33/h1-6,17-18,20H,7-8H2,(H,28,31)(H,29,36)(H,32,33)/t17-,18?,20?/m0/s1.

What are the key properties of 2-[(8R)-8-[5-chloro-2-[2-(3,4-dichloroanilino)-2-oxoethoxy]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-[(8R)-8-[5-chloro-2-[2-(3,4-dichloroanilino)-2-oxoethoxy]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 628.90 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-8-[5-chloro-2-[2-(3,4-dichloroanilino)-2-oxoethoxy]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 43851749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).