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

C20H13ClN2O4S2 — CID 51515471

IUPAC(1S,8R,9S)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-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](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN2O4S2/c21-10-3-5-11(6-4-10)23-18(25)14-13(9-1-7-12(24)8-2-9)15-17(22-20(27)29-15)28-16(14)19(23)26/h1-8,13-14,16,24H,(H,22,27)/t13-,14+,16-/m0/s1
InChIKeySSAHOWUXRDKWJH-LZWOXQAQSA-N
MW444.92 g/mol
LogP3.59
Rot. Bonds2

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

(1S,8R,9S)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 51515471) has the molecular formula C20H13ClN2O4S2 and a molecular weight of 444.92 g/mol. Its IUPAC name is (1S,8R,9S)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name(1S,8R,9S)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID51515471
Molecular FormulaC20H13ClN2O4S2
Molecular Weight444.92 g/mol
Exact Mass444.00
IUPAC Name(1S,8R,9S)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-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](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN2O4S2/c21-10-3-5-11(6-4-10)23-18(25)14-13(9-1-7-12(24)8-2-9)15-17(22-20(27)29-15)28-16(14)19(23)26/h1-8,13-14,16,24H,(H,22,27)/t13-,14+,16-/m0/s1
InChIKeySSAHOWUXRDKWJH-LZWOXQAQSA-N
XLogP3.59
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,8R,9R)-8-(4-chlorophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251644
(8S)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581993
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
(1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251337
(1R,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124720309
(8S)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78578693
11-(4-chlorophenyl)-8-(2-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849918
(1R,8R,9R)-11-(4-chlorophenyl)-8-(2-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251351
2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide
CID 19254249
(1R,8S,9R)-11-(4-bromophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 51574602
2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 78580335
8-(4-methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 3639154

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of (1S,8R,9S)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 51515471) is (1S,8R,9S)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-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,8R,9S)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for (1S,8R,9S)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-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](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@@H]2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (1S,8R,9S)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is SSAHOWUXRDKWJH-LZWOXQAQSA-N. The full InChI is InChI=1S/C20H13ClN2O4S2/c21-10-3-5-11(6-4-10)23-18(25)14-13(9-1-7-12(24)8-2-9)15-17(22-20(27)29-15)28-16(14)19(23)26/h1-8,13-14,16,24H,(H,22,27)/t13-,14+,16-/m0/s1.
What are the key properties of (1S,8R,9S)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(1S,8R,9S)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 444.92 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 51515471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).