(1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C20H13N3O6S2 — CID 51525205

IUPAC(1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C1[C@@H]2[C@@H](c3cc([N+](=O)[O-])ccc3O)c3sc(=O)[nH]c3S[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C20H13N3O6S2/c24-12-7-6-10(23(28)29)8-11(12)13-14-16(30-17-15(13)31-20(27)21-17)19(26)22(18(14)25)9-4-2-1-3-5-9/h1-8,13-14,16,24H,(H,21,27)/t13-,14-,16+/m1/s1
InChIKeyCXJBOGIOWQBSGB-FMKPAKJESA-N
MW455.47 g/mol
LogP2.85
Rot. Bonds3

About (1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 51525205) has the molecular formula C20H13N3O6S2 and a molecular weight of 455.47 g/mol. Its IUPAC name is (1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name(1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID51525205
Molecular FormulaC20H13N3O6S2
Molecular Weight455.47 g/mol
Exact Mass455.02
IUPAC Name(1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C1[C@@H]2[C@@H](c3cc([N+](=O)[O-])ccc3O)c3sc(=O)[nH]c3S[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C20H13N3O6S2/c24-12-7-6-10(23(28)29)8-11(12)13-14-16(30-17-15(13)31-20(27)21-17)19(26)22(18(14)25)9-4-2-1-3-5-9/h1-8,13-14,16,24H,(H,21,27)/t13-,14-,16+/m1/s1
InChIKeyCXJBOGIOWQBSGB-FMKPAKJESA-N
XLogP2.85
TPSA133.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,8R,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 98350349
(1S,8S,9R)-11-(4-bromophenyl)-8-(2-hydroxy-5-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 92853673
11-(4-nitrophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850019
(1R,8R,9R)-8-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251667
(1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251669
(8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78579284
8-(2-hydroxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849793
(1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251463
(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251462
11-(4-fluorophenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850354
(8S)-11-(4-methylphenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581242
8-(4-chlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850027

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of (1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 51525205) is (1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.
What is the SMILES notation for (1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for (1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1[C@@H]2[C@@H](c3cc([N+](=O)[O-])ccc3O)c3sc(=O)[nH]c3S[C@@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is CXJBOGIOWQBSGB-FMKPAKJESA-N. The full InChI is InChI=1S/C20H13N3O6S2/c24-12-7-6-10(23(28)29)8-11(12)13-14-16(30-17-15(13)31-20(27)21-17)19(26)22(18(14)25)9-4-2-1-3-5-9/h1-8,13-14,16,24H,(H,21,27)/t13-,14-,16+/m1/s1.
What are the key properties of (1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 455.47 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 51525205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).