2-[(8R)-8-[4-[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

C24H17Cl2N3O7S2 — CID 43851659

About 2-[(8R)-8-[4-[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-[4-[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 43851659) has the molecular formula C24H17Cl2N3O7S2 and a molecular weight of 594.45 g/mol. Its IUPAC name is 2-[(8R)-8-[4-[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-[4-[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: 43851659
• Molecular Formula: C24H17Cl2N3O7S2
• Molecular Weight: 594.45 g/mol
• Exact Mass: 592.99
• IUPAC Name: 2-[(8R)-8-[4-[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](c3ccc(OCC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)C2C1=O
• InChI: InChI=1S/C24H17Cl2N3O7S2/c25-13-6-3-11(7-14(13)26)27-15(30)9-36-12-4-1-10(2-5-12)17-18-20(37-21-19(17)38-24(35)28-21)23(34)29(22(18)33)8-16(31)32/h1-7,17-18,20H,8-9H2,(H,27,30)(H,28,35)(H,31,32)/t17-,18?,20?/m0/s1
• InChIKey: SQWNCPNFEXZVDR-ZJRDLVKKSA-N
• XLogP: 3.44
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.45
LogP ≤ 5	3.44
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-[4-[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-[4-[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 43851659) is 2-[(8R)-8-[4-[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-[4-[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-[4-[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](c3ccc(OCC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)C2C1=O.

What is the InChIKey of 2-[(8R)-8-[4-[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 SQWNCPNFEXZVDR-ZJRDLVKKSA-N. The full InChI is InChI=1S/C24H17Cl2N3O7S2/c25-13-6-3-11(7-14(13)26)27-15(30)9-36-12-4-1-10(2-5-12)17-18-20(37-21-19(17)38-24(35)28-21)23(34)29(22(18)33)8-16(31)32/h1-7,17-18,20H,8-9H2,(H,27,30)(H,28,35)(H,31,32)/t17-,18?,20?/m0/s1.

What are the key properties of 2-[(8R)-8-[4-[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-[4-[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 594.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-8-[4-[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 43851659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).