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

C15H12N2O3S2 — CID 7066223

IUPAC(1S,8S,9R)-8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)NC(=O)[C@@H]23)cc1
InChIInChI=1S/C15H12N2O3S2/c1-6-2-4-7(5-3-6)8-9-10(13(19)16-12(9)18)21-14-11(8)22-15(20)17-14/h2-5,8-10H,1H3,(H,17,20)(H,16,18,19)/t8-,9+,10+/m1/s1
InChIKeyMIEJUNNYFIZEEM-UTLUCORTSA-N
MW332.41 g/mol
LogP1.62
Rot. Bonds1

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

(1S,8S,9R)-8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 7066223) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is (1S,8S,9R)-8-(4-methylphenyl)-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,9R)-8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID7066223
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name(1S,8S,9R)-8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)NC(=O)[C@@H]23)cc1
InChIInChI=1S/C15H12N2O3S2/c1-6-2-4-7(5-3-6)8-9-10(13(19)16-12(9)18)21-14-11(8)22-15(20)17-14/h2-5,8-10H,1H3,(H,17,20)(H,16,18,19)/t8-,9+,10+/m1/s1
InChIKeyMIEJUNNYFIZEEM-UTLUCORTSA-N
XLogP1.62
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(1S,8R,9R)-8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 7066222
(1R,8S,9S)-8-(furan-2-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 11889596
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
(1S,8R,9S)-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 92540129
(1S,8S,9S)-8-(4-methylphenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 51579009
5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid
CID 75465178
(8S)-11-(4-methylphenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581245
(1S,8S,9R)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 92541600
(1R,2S,9R,10R,11R,12R,16S)-9,14-bis(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98062919
(1S,2R,9S,10R,11S,12S,16S)-9,14-bis(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 99992214
(1S,8R,9R)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
CID 124769375
N-(4-methylphenyl)-2-[4-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43851770

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9R)-8-(4-methylphenyl)-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,9R)-8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 7066223) is (1S,8S,9R)-8-(4-methylphenyl)-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,9R)-8-(4-methylphenyl)-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,9R)-8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)NC(=O)[C@@H]23)cc1.
What is the InChIKey of (1S,8S,9R)-8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is MIEJUNNYFIZEEM-UTLUCORTSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c1-6-2-4-7(5-3-6)8-9-10(13(19)16-12(9)18)21-14-11(8)22-15(20)17-14/h2-5,8-10H,1H3,(H,17,20)(H,16,18,19)/t8-,9+,10+/m1/s1.
What are the key properties of (1S,8S,9R)-8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(1S,8S,9R)-8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 332.41 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9R)-8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 7066223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).