5-(7-tert-butylbenzo[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

C35H35F3N2O2S — CID 58927026

IUPAC5-(7-tert-butylbenzo[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
SMILESCC(C)(C)c1ccc2c(ccc3nc(-c4c(C(F)(F)F)c5cc6c7c(c5oc4=O)C(C)(C)CCN7CCC6(C)C)sc32)c1
InChIInChI=1S/C35H35F3N2O2S/c1-32(2,3)19-9-10-20-18(16-19)8-11-23-29(20)43-30(39-23)24-25(35(36,37)38)21-17-22-27-26(28(21)42-31(24)41)34(6,7)13-15-40(27)14-12-33(22,4)5/h8-11,16-17H,12-15H2,1-7H3
InChIKeyWWRFTFQXSPXBPH-UHFFFAOYSA-N
MW604.74 g/mol
LogP9.71
Rot. Bonds1

About 5-(7-tert-butylbenzo[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-(7-tert-butylbenzo[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 58927026) has the molecular formula C35H35F3N2O2S and a molecular weight of 604.74 g/mol. Its IUPAC name is 5-(7-tert-butylbenzo[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 Name5-(7-tert-butylbenzo[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 CID58927026
Molecular FormulaC35H35F3N2O2S
Molecular Weight604.74 g/mol
Exact Mass604.24
IUPAC Name5-(7-tert-butylbenzo[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
SMILESCC(C)(C)c1ccc2c(ccc3nc(-c4c(C(F)(F)F)c5cc6c7c(c5oc4=O)C(C)(C)CCN7CCC6(C)C)sc32)c1
InChIInChI=1S/C35H35F3N2O2S/c1-32(2,3)19-9-10-20-18(16-19)8-11-23-29(20)43-30(39-23)24-25(35(36,37)38)21-17-22-27-26(28(21)42-31(24)41)34(6,7)13-15-40(27)14-12-33(22,4)5/h8-11,16-17H,12-15H2,1-7H3
InChIKeyWWRFTFQXSPXBPH-UHFFFAOYSA-N
XLogP9.71
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 59.71
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-(7-tert-butylbenzo[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-(7-tert-butylbenzo[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 58927026) is 5-(7-tert-butylbenzo[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-(7-tert-butylbenzo[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-(7-tert-butylbenzo[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 CC(C)(C)c1ccc2c(ccc3nc(-c4c(C(F)(F)F)c5cc6c7c(c5oc4=O)C(C)(C)CCN7CCC6(C)C)sc32)c1.
What is the InChIKey of 5-(7-tert-butylbenzo[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 WWRFTFQXSPXBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N2O2S/c1-32(2,3)19-9-10-20-18(16-19)8-11-23-29(20)43-30(39-23)24-25(35(36,37)38)21-17-22-27-26(28(21)42-31(24)41)34(6,7)13-15-40(27)14-12-33(22,4)5/h8-11,16-17H,12-15H2,1-7H3.
What are the key properties of 5-(7-tert-butylbenzo[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-(7-tert-butylbenzo[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 604.74 g/mol, XLogP of 9.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-tert-butylbenzo[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 58927026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).