5-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C26H26N2O2S — CID 23158825

IUPAC5-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC1CN2CCC(C)(C)c3cc4cc(-c5nc6ccccc6s5)c(=O)oc4c(c32)C1C
InChIInChI=1S/C26H26N2O2S/c1-14-13-28-10-9-26(3,4)18-12-16-11-17(24-27-19-7-5-6-8-20(19)31-24)25(29)30-23(16)21(15(14)2)22(18)28/h5-8,11-12,14-15H,9-10,13H2,1-4H3
InChIKeyHCVWHDNEZZVEOO-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.31
Rot. Bonds1

About 5-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 23158825) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID23158825
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name5-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC1CN2CCC(C)(C)c3cc4cc(-c5nc6ccccc6s5)c(=O)oc4c(c32)C1C
InChIInChI=1S/C26H26N2O2S/c1-14-13-28-10-9-26(3,4)18-12-16-11-17(24-27-19-7-5-6-8-20(19)31-24)25(29)30-23(16)21(15(14)2)22(18)28/h5-8,11-12,14-15H,9-10,13H2,1-4H3
InChIKeyHCVWHDNEZZVEOO-UHFFFAOYSA-N
XLogP6.31
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-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-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-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-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 23158825) is 5-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-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-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-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-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CC1CN2CCC(C)(C)c3cc4cc(-c5nc6ccccc6s5)c(=O)oc4c(c32)C1C.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is HCVWHDNEZZVEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-14-13-28-10-9-26(3,4)18-12-16-11-17(24-27-19-7-5-6-8-20(19)31-24)25(29)30-23(16)21(15(14)2)22(18)28/h5-8,11-12,14-15H,9-10,13H2,1-4H3.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-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 430.57 g/mol, XLogP of 6.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-10,10,15,16-tetramethyl-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 23158825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).