2-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-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

C25H21N3O9S2 — CID 19253853

About 2-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-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-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-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 19253853) has the molecular formula C25H21N3O9S2 and a molecular weight of 571.59 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-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-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-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: 19253853
• Molecular Formula: C25H21N3O9S2
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.07
• IUPAC Name: 2-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-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]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@H]23)ccc1OCC(=O)Nc1ccc(O)cc1
• InChI: InChI=1S/C25H21N3O9S2/c1-36-15-8-11(2-7-14(15)37-10-16(30)26-12-3-5-13(29)6-4-12)18-19-21(38-22-20(18)39-25(35)27-22)24(34)28(23(19)33)9-17(31)32/h2-8,18-19,21,29H,9-10H2,1H3,(H,26,30)(H,27,35)(H,31,32)/t18-,19+,21-/m0/s1
• InChIKey: ULOOJSLMQNCLLU-ZVDOUQERSA-N
• XLogP: 1.84
• TPSA: 175.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-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-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-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 19253853) is 2-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-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-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-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-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-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]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@H]23)ccc1OCC(=O)Nc1ccc(O)cc1.

What is the InChIKey of 2-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-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 ULOOJSLMQNCLLU-ZVDOUQERSA-N. The full InChI is InChI=1S/C25H21N3O9S2/c1-36-15-8-11(2-7-14(15)37-10-16(30)26-12-3-5-13(29)6-4-12)18-19-21(38-22-20(18)39-25(35)27-22)24(34)28(23(19)33)9-17(31)32/h2-8,18-19,21,29H,9-10H2,1H3,(H,26,30)(H,27,35)(H,31,32)/t18-,19+,21-/m0/s1.

What are the key properties of 2-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-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-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-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 571.59 g/mol, XLogP of 1.84, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-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 19253853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).