5-(1,3-benzothiazol-2-yl)-11,11,15,15-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C26H26N2O2S — CID 21301885

IUPAC5-(1,3-benzothiazol-2-yl)-11,11,15,15-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC1(C)Cc2cc3cc(-c4nc5ccccc5s4)c(=O)oc3c3c2N(C1)CC(C)(C)C3
InChIInChI=1S/C26H26N2O2S/c1-25(2)11-16-9-15-10-17(23-27-19-7-5-6-8-20(19)31-23)24(29)30-22(15)18-12-26(3,4)14-28(13-25)21(16)18/h5-10H,11-14H2,1-4H3
InChIKeyHOAIRRJXPQNGMI-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.04
Rot. Bonds1

About 5-(1,3-benzothiazol-2-yl)-11,11,15,15-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)-11,11,15,15-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 21301885) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-11,11,15,15-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)-11,11,15,15-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID21301885
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name5-(1,3-benzothiazol-2-yl)-11,11,15,15-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC1(C)Cc2cc3cc(-c4nc5ccccc5s4)c(=O)oc3c3c2N(C1)CC(C)(C)C3
InChIInChI=1S/C26H26N2O2S/c1-25(2)11-16-9-15-10-17(23-27-19-7-5-6-8-20(19)31-23)24(29)30-22(15)18-12-26(3,4)14-28(13-25)21(16)18/h5-10H,11-14H2,1-4H3
InChIKeyHOAIRRJXPQNGMI-UHFFFAOYSA-N
XLogP6.04
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 ≤ 56.04
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)-11,11,15,15-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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Related Compounds

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CID 1119428
3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one
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5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;tri(quinolin-8-yloxy)alumane
CID 161303559
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 135399387
3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one
CID 175971608
5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 91549202
3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one
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2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile
CID 74058779
3-(1,3-benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one
CID 71730895
(10S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 126565442

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-11,11,15,15-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)-11,11,15,15-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 21301885) is 5-(1,3-benzothiazol-2-yl)-11,11,15,15-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)-11,11,15,15-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)-11,11,15,15-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CC1(C)Cc2cc3cc(-c4nc5ccccc5s4)c(=O)oc3c3c2N(C1)CC(C)(C)C3.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-11,11,15,15-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is HOAIRRJXPQNGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-25(2)11-16-9-15-10-17(23-27-19-7-5-6-8-20(19)31-23)24(29)30-22(15)18-12-26(3,4)14-28(13-25)21(16)18/h5-10H,11-14H2,1-4H3.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-11,11,15,15-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)-11,11,15,15-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 6.04, 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)-11,11,15,15-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 21301885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).