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

C30H24ClFN2O3S — CID 162787263

IUPAC(5Z)-3-benzyl-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1(c2ccc(Cl)cc2)CC(C)(C)N2C(=O)/C(=C3\SC(=O)N(Cc4ccccc4)C3=O)c3cc(F)cc1c32
InChIInChI=1S/C30H24ClFN2O3S/c1-29(2)16-30(3,18-9-11-19(31)12-10-18)22-14-20(32)13-21-23(26(35)34(29)24(21)22)25-27(36)33(28(37)38-25)15-17-7-5-4-6-8-17/h4-14H,15-16H2,1-3H3/b25-23-
InChIKeyKBJNPZJSYLRESA-BZZOAKBMSA-N
MW547.05 g/mol
LogP6.92
Rot. Bonds3

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

(5Z)-3-benzyl-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-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 162787263) has the molecular formula C30H24ClFN2O3S and a molecular weight of 547.05 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-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)-3-benzyl-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione
PubChem CID162787263
Molecular FormulaC30H24ClFN2O3S
Molecular Weight547.05 g/mol
Exact Mass546.12
IUPAC Name(5Z)-3-benzyl-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1(c2ccc(Cl)cc2)CC(C)(C)N2C(=O)/C(=C3\SC(=O)N(Cc4ccccc4)C3=O)c3cc(F)cc1c32
InChIInChI=1S/C30H24ClFN2O3S/c1-29(2)16-30(3,18-9-11-19(31)12-10-18)22-14-20(32)13-21-23(26(35)34(29)24(21)22)25-27(36)33(28(37)38-25)15-17-7-5-4-6-8-17/h4-14H,15-16H2,1-3H3/b25-23-
InChIKeyKBJNPZJSYLRESA-BZZOAKBMSA-N
XLogP6.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.05
LogP ≤ 56.92
H-Bond Donors ≤ 50
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)-3-benzyl-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-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)-3-benzyl-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-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)-3-benzyl-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione (CID 162787263) is (5Z)-3-benzyl-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-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)-3-benzyl-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-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)-3-benzyl-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione is CC1(c2ccc(Cl)cc2)CC(C)(C)N2C(=O)/C(=C3\SC(=O)N(Cc4ccccc4)C3=O)c3cc(F)cc1c32.
What is the InChIKey of (5Z)-3-benzyl-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-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 KBJNPZJSYLRESA-BZZOAKBMSA-N. The full InChI is InChI=1S/C30H24ClFN2O3S/c1-29(2)16-30(3,18-9-11-19(31)12-10-18)22-14-20(32)13-21-23(26(35)34(29)24(21)22)25-27(36)33(28(37)38-25)15-17-7-5-4-6-8-17/h4-14H,15-16H2,1-3H3/b25-23-.
What are the key properties of (5Z)-3-benzyl-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-benzyl-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-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 547.05 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-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 162787263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).