5-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C35H44N2O2S — CID 59661733

IUPAC5-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC1CC(C)(C)N2CCC(C)(C)c3c2c1cc1cc(-c2nc4cc(C(C)(C)C)cc(C(C)(C)C)c4s2)c(=O)oc31
InChIInChI=1S/C35H44N2O2S/c1-19-18-35(10,11)37-13-12-34(8,9)26-27(37)22(19)14-20-15-23(31(38)39-28(20)26)30-36-25-17-21(32(2,3)4)16-24(29(25)40-30)33(5,6)7/h14-17,19H,12-13,18H2,1-11H3
InChIKeyKSYHNTWTHAUNOV-UHFFFAOYSA-N
MW556.82 g/mol
LogP9.44
Rot. Bonds1

About 5-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 59661733) has the molecular formula C35H44N2O2S and a molecular weight of 556.82 g/mol. Its IUPAC name is 5-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID59661733
Molecular FormulaC35H44N2O2S
Molecular Weight556.82 g/mol
Exact Mass556.31
IUPAC Name5-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC1CC(C)(C)N2CCC(C)(C)c3c2c1cc1cc(-c2nc4cc(C(C)(C)C)cc(C(C)(C)C)c4s2)c(=O)oc31
InChIInChI=1S/C35H44N2O2S/c1-19-18-35(10,11)37-13-12-34(8,9)26-27(37)22(19)14-20-15-23(31(38)39-28(20)26)30-36-25-17-21(32(2,3)4)16-24(29(25)40-30)33(5,6)7/h14-17,19H,12-13,18H2,1-11H3
InChIKeyKSYHNTWTHAUNOV-UHFFFAOYSA-N
XLogP9.44
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.82
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-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-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 59661733) is 5-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-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-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-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-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CC1CC(C)(C)N2CCC(C)(C)c3c2c1cc1cc(-c2nc4cc(C(C)(C)C)cc(C(C)(C)C)c4s2)c(=O)oc31.
What is the InChIKey of 5-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is KSYHNTWTHAUNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O2S/c1-19-18-35(10,11)37-13-12-34(8,9)26-27(37)22(19)14-20-15-23(31(38)39-28(20)26)30-36-25-17-21(32(2,3)4)16-24(29(25)40-30)33(5,6)7/h14-17,19H,12-13,18H2,1-11H3.
What are the key properties of 5-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-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 556.82 g/mol, XLogP of 9.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)-10,12,12,16,16-pentamethyl-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 59661733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).