10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C33H29F3N2O2S — CID 59672304

IUPAC10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C(F)(F)F)c(-c2nc4cc(-c5ccccc5)ccc4s2)c(=O)oc31
InChIInChI=1S/C33H29F3N2O2S/c1-31(2)12-14-38-15-13-32(3,4)26-27(38)21(31)17-20-25(33(34,35)36)24(30(39)40-28(20)26)29-37-22-16-19(10-11-23(22)41-29)18-8-6-5-7-9-18/h5-11,16-17H,12-15H2,1-4H3
InChIKeyNUSAPJXQAFGIFD-UHFFFAOYSA-N
MW574.67 g/mol
LogP8.92
Rot. Bonds2

About 10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 59672304) has the molecular formula C33H29F3N2O2S and a molecular weight of 574.67 g/mol. Its IUPAC name is 10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID59672304
Molecular FormulaC33H29F3N2O2S
Molecular Weight574.67 g/mol
Exact Mass574.19
IUPAC Name10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C(F)(F)F)c(-c2nc4cc(-c5ccccc5)ccc4s2)c(=O)oc31
InChIInChI=1S/C33H29F3N2O2S/c1-31(2)12-14-38-15-13-32(3,4)26-27(38)21(31)17-20-25(33(34,35)36)24(30(39)40-28(20)26)29-37-22-16-19(10-11-23(22)41-29)18-8-6-5-7-9-18/h5-11,16-17H,12-15H2,1-4H3
InChIKeyNUSAPJXQAFGIFD-UHFFFAOYSA-N
XLogP8.92
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-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 10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 59672304) is 10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C(F)(F)F)c(-c2nc4cc(-c5ccccc5)ccc4s2)c(=O)oc31.
What is the InChIKey of 10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is NUSAPJXQAFGIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N2O2S/c1-31(2)12-14-38-15-13-32(3,4)26-27(38)21(31)17-20-25(33(34,35)36)24(30(39)40-28(20)26)29-37-22-16-19(10-11-23(22)41-29)18-8-6-5-7-9-18/h5-11,16-17H,12-15H2,1-4H3.
What are the key properties of 10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 574.67 g/mol, XLogP of 8.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10,16,16-tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 59672304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).