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

C31H27F3N2O2S — CID 59672312

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

5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 59672312) has the molecular formula C31H27F3N2O2S and a molecular weight of 548.63 g/mol. Its IUPAC name is 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-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 Name: 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
• PubChem CID: 59672312
• Molecular Formula: C31H27F3N2O2S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.17
• IUPAC Name: 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
• SMILES: CC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C(F)(F)F)c(-c2nc4ccc5ccccc5c4s2)c(=O)oc31
• InChI: InChI=1S/C31H27F3N2O2S/c1-29(2)11-13-36-14-12-30(3,4)23-24(36)19(29)15-18-22(31(32,33)34)21(28(37)38-25(18)23)27-35-20-10-9-16-7-5-6-8-17(16)26(20)39-27/h5-10,15H,11-14H2,1-4H3
• InChIKey: MFFDBOANZSEOBH-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 46.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-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 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 59672312) is 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-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 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-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 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-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(-c2nc4ccc5ccccc5c4s2)c(=O)oc31.

What is the InChIKey of 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-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 MFFDBOANZSEOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O2S/c1-29(2)11-13-36-14-12-30(3,4)23-24(36)19(29)15-18-22(31(32,33)34)21(28(37)38-25(18)23)27-35-20-10-9-16-7-5-6-8-17(16)26(20)39-27/h5-10,15H,11-14H2,1-4H3.

What are the key properties of 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?

5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-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 548.63 g/mol, XLogP of 8.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-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 59672312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).