(5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H19FN2O2S2 — CID 162787225

IUPAC(5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1(c2ccccc2)CC(C)(C)N2C(=O)/C(=C3\SC(=S)NC3=O)c3cc(F)cc1c32
InChIInChI=1S/C23H19FN2O2S2/c1-22(2)11-23(3,12-7-5-4-6-8-12)15-10-13(24)9-14-16(20(28)26(22)17(14)15)18-19(27)25-21(29)30-18/h4-10H,11H2,1-3H3,(H,25,27,29)/b18-16-
InChIKeyTVYCOVKBPPMACC-VLGSPTGOSA-N
MW438.55 g/mol
LogP4.52
Rot. Bonds1

About (5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 162787225) has the molecular formula C23H19FN2O2S2 and a molecular weight of 438.55 g/mol. Its IUPAC name is (5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID162787225
Molecular FormulaC23H19FN2O2S2
Molecular Weight438.55 g/mol
Exact Mass438.09
IUPAC Name(5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1(c2ccccc2)CC(C)(C)N2C(=O)/C(=C3\SC(=S)NC3=O)c3cc(F)cc1c32
InChIInChI=1S/C23H19FN2O2S2/c1-22(2)11-23(3,12-7-5-4-6-8-12)15-10-13(24)9-14-16(20(28)26(22)17(14)15)18-19(27)25-21(29)30-18/h4-10H,11H2,1-3H3,(H,25,27,29)/b18-16-
InChIKeyTVYCOVKBPPMACC-VLGSPTGOSA-N
XLogP4.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 162787225) is (5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CC1(c2ccccc2)CC(C)(C)N2C(=O)/C(=C3\SC(=S)NC3=O)c3cc(F)cc1c32.
What is the InChIKey of (5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is TVYCOVKBPPMACC-VLGSPTGOSA-N. The full InChI is InChI=1S/C23H19FN2O2S2/c1-22(2)11-23(3,12-7-5-4-6-8-12)15-10-13(24)9-14-16(20(28)26(22)17(14)15)18-19(27)25-21(29)30-18/h4-10H,11H2,1-3H3,(H,25,27,29)/b18-16-.
What are the key properties of (5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 438.55 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(6-fluoro-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 162787225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).