5-benzo[e][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 59672303

IUPAC5-benzo[e][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
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C(F)(F)F)c(-c2nc4c(ccc5ccccc54)s2)c(=O)oc31
InChIInChI=1S/C31H27F3N2O2S/c1-29(2)11-13-36-14-12-30(3,4)23-25(36)19(29)15-18-22(31(32,33)34)21(28(37)38-26(18)23)27-35-24-17-8-6-5-7-16(17)9-10-20(24)39-27/h5-10,15H,11-14H2,1-4H3
InChIKeyVETFDOZTMXPONL-UHFFFAOYSA-N
MW548.63 g/mol
LogP8.41
Rot. Bonds1

About 5-benzo[e][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[e][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 59672303) has the molecular formula C31H27F3N2O2S and a molecular weight of 548.63 g/mol. Its IUPAC name is 5-benzo[e][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 Name5-benzo[e][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 CID59672303
Molecular FormulaC31H27F3N2O2S
Molecular Weight548.63 g/mol
Exact Mass548.17
IUPAC Name5-benzo[e][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
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C(F)(F)F)c(-c2nc4c(ccc5ccccc54)s2)c(=O)oc31
InChIInChI=1S/C31H27F3N2O2S/c1-29(2)11-13-36-14-12-30(3,4)23-25(36)19(29)15-18-22(31(32,33)34)21(28(37)38-26(18)23)27-35-24-17-8-6-5-7-16(17)9-10-20(24)39-27/h5-10,15H,11-14H2,1-4H3
InChIKeyVETFDOZTMXPONL-UHFFFAOYSA-N
XLogP8.41
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzo[e][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[e][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 59672303) is 5-benzo[e][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[e][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[e][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(-c2nc4c(ccc5ccccc54)s2)c(=O)oc31.
What is the InChIKey of 5-benzo[e][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 VETFDOZTMXPONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O2S/c1-29(2)11-13-36-14-12-30(3,4)23-25(36)19(29)15-18-22(31(32,33)34)21(28(37)38-26(18)23)27-35-24-17-8-6-5-7-16(17)9-10-20(24)39-27/h5-10,15H,11-14H2,1-4H3.
What are the key properties of 5-benzo[e][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[e][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[e][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 59672303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).