(5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione

C24H21ClN2O3S — CID 162787373

IUPAC(5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2c3c(c1)C(C)(c1ccc(Cl)cc1)CC(C)(C)N3C(=O)/C2=C1\SC(=O)NC1=O
InChIInChI=1S/C24H21ClN2O3S/c1-12-9-15-17(19-20(28)26-22(30)31-19)21(29)27-18(15)16(10-12)24(4,11-23(27,2)3)13-5-7-14(25)8-6-13/h5-10H,11H2,1-4H3,(H,26,28,30)/b19-17-
InChIKeyFOEXWKGVVYYMPM-ZPHPHTNESA-N
MW452.96 g/mol
LogP5.18
Rot. Bonds1

About (5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 162787373) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is (5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione
PubChem CID162787373
Molecular FormulaC24H21ClN2O3S
Molecular Weight452.96 g/mol
Exact Mass452.10
IUPAC Name(5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2c3c(c1)C(C)(c1ccc(Cl)cc1)CC(C)(C)N3C(=O)/C2=C1\SC(=O)NC1=O
InChIInChI=1S/C24H21ClN2O3S/c1-12-9-15-17(19-20(28)26-22(30)31-19)21(29)27-18(15)16(10-12)24(4,11-23(27,2)3)13-5-7-14(25)8-6-13/h5-10H,11H2,1-4H3,(H,26,28,30)/b19-17-
InChIKeyFOEXWKGVVYYMPM-ZPHPHTNESA-N
XLogP5.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione (CID 162787373) is (5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione is Cc1cc2c3c(c1)C(C)(c1ccc(Cl)cc1)CC(C)(C)N3C(=O)/C2=C1\SC(=O)NC1=O.
What is the InChIKey of (5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FOEXWKGVVYYMPM-ZPHPHTNESA-N. The full InChI is InChI=1S/C24H21ClN2O3S/c1-12-9-15-17(19-20(28)26-22(30)31-19)21(29)27-18(15)16(10-12)24(4,11-23(27,2)3)13-5-7-14(25)8-6-13/h5-10H,11H2,1-4H3,(H,26,28,30)/b19-17-.
What are the key properties of (5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 452.96 g/mol, XLogP of 5.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 162787373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).