(1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one

C20H13Cl4N3O2S — CID 139207229

IUPAC(1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2Cl)S[C@]23ON=C(c4c(Cl)cccc4Cl)N2CCCN13
InChIInChI=1S/C20H13Cl4N3O2S/c21-12-6-5-11(15(24)10-12)9-16-19(28)27-8-2-7-26-18(25-29-20(26,27)30-16)17-13(22)3-1-4-14(17)23/h1,3-6,9-10H,2,7-8H2/b16-9-/t20-/m1/s1
InChIKeyRCSMBQRSXNNECV-SIBGDRKGSA-N
MW501.22 g/mol
LogP5.93
Rot. Bonds2

About (1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one

(1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one (PubChem CID 139207229) has the molecular formula C20H13Cl4N3O2S and a molecular weight of 501.22 g/mol. Its IUPAC name is (1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one.

Molecular Properties

Compound Name(1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
PubChem CID139207229
Molecular FormulaC20H13Cl4N3O2S
Molecular Weight501.22 g/mol
Exact Mass498.95
IUPAC Name(1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2Cl)S[C@]23ON=C(c4c(Cl)cccc4Cl)N2CCCN13
InChIInChI=1S/C20H13Cl4N3O2S/c21-12-6-5-11(15(24)10-12)9-16-19(28)27-8-2-7-26-18(25-29-20(26,27)30-16)17-13(22)3-1-4-14(17)23/h1,3-6,9-10H,2,7-8H2/b16-9-/t20-/m1/s1
InChIKeyRCSMBQRSXNNECV-SIBGDRKGSA-N
XLogP5.93
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.22
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10Z)-4-(2,6-dichlorophenyl)-10-[(4-fluorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
CID 72697609
(11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
CID 135058712
(10Z)-10-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
CID 72697324
(10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
CID 72697462
(10Z)-10-benzylidene-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
CID 72697463
(10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
CID 72697464
(10Z)-10-[(2-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
CID 72697466
(11Z)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
CID 135058087
(11Z)-4-(2,6-dichlorophenyl)-11-[(4-nitrophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
CID 135058871
(11Z)-11-benzylidene-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
CID 135059641
(11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
CID 102345486
(11E)-11-benzylidene-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
CID 102345487

Frequently Asked Questions

What is the IUPAC name of (1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one?
The IUPAC name of (1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one (CID 139207229) is (1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one.
What is the SMILES notation for (1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one?
The canonical SMILES for (1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one is O=C1/C(=C/c2ccc(Cl)cc2Cl)S[C@]23ON=C(c4c(Cl)cccc4Cl)N2CCCN13.
What is the InChIKey of (1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one?
The InChIKey is RCSMBQRSXNNECV-SIBGDRKGSA-N. The full InChI is InChI=1S/C20H13Cl4N3O2S/c21-12-6-5-11(15(24)10-12)9-16-19(28)27-8-2-7-26-18(25-29-20(26,27)30-16)17-13(22)3-1-4-14(17)23/h1,3-6,9-10H,2,7-8H2/b16-9-/t20-/m1/s1.
What are the key properties of (1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one?
(1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one has a molecular weight of 501.22 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11Z)-4-(2,6-dichlorophenyl)-11-[(2,4-dichlorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one is sourced from PubChem (CID 139207229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).