5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile

C33H37N3O2S — CID 59069746

IUPAC5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile
SMILESCCCCC1(C)CCN2CCC(C)(CCCC)c3c2c1cc1c(C#N)c(-c2nc4ccccc4s2)c(=O)oc31
InChIInChI=1S/C33H37N3O2S/c1-5-7-13-32(3)15-17-36-18-16-33(4,14-8-6-2)27-28(36)23(32)19-21-22(20-34)26(31(37)38-29(21)27)30-35-24-11-9-10-12-25(24)39-30/h9-12,19H,5-8,13-18H2,1-4H3
InChIKeyVUYOSAOVADRFLC-UHFFFAOYSA-N
MW539.75 g/mol
LogP8.45
Rot. Bonds7

About 5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile

5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile (PubChem CID 59069746) has the molecular formula C33H37N3O2S and a molecular weight of 539.75 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile
PubChem CID59069746
Molecular FormulaC33H37N3O2S
Molecular Weight539.75 g/mol
Exact Mass539.26
IUPAC Name5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile
SMILESCCCCC1(C)CCN2CCC(C)(CCCC)c3c2c1cc1c(C#N)c(-c2nc4ccccc4s2)c(=O)oc31
InChIInChI=1S/C33H37N3O2S/c1-5-7-13-32(3)15-17-36-18-16-33(4,14-8-6-2)27-28(36)23(32)19-21-22(20-34)26(31(37)38-29(21)27)30-35-24-11-9-10-12-25(24)39-30/h9-12,19H,5-8,13-18H2,1-4H3
InChIKeyVUYOSAOVADRFLC-UHFFFAOYSA-N
XLogP8.45
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.75
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile with MolForge

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Related Compounds

Coumarin 6
CID 100334
3-(Benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile
CID 112424
3-Benzothiazol-2-yl-7-piperazin-1-yl-chromen-2-one
CID 71621990
Coumarin 545
CID 5237252
Coumarin 531
CID 174906
C 545T
CID 5112805
Coumarin 527
CID 174905
3-(1,3-Benzothiazol-2-yl)-7-(diphenylamino)-2H-1-benzopyran-2-one
CID 21361919
7-(Diethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one
CID 122381452
3-Benzothiazol-2-yl-7-[4-(2-fluoro-ethyl)-piperazin-1-yl]-chromen-2-one
CID 10150892
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
10,10,16,16-Tetramethyl-5-(7-phenylbenzo[g][1,3]benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 59672294

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile (CID 59069746) is 5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile is CCCCC1(C)CCN2CCC(C)(CCCC)c3c2c1cc1c(C#N)c(-c2nc4ccccc4s2)c(=O)oc31.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile?
The InChIKey is VUYOSAOVADRFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O2S/c1-5-7-13-32(3)15-17-36-18-16-33(4,14-8-6-2)27-28(36)23(32)19-21-22(20-34)26(31(37)38-29(21)27)30-35-24-11-9-10-12-25(24)39-30/h9-12,19H,5-8,13-18H2,1-4H3.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile?
5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile has a molecular weight of 539.75 g/mol, XLogP of 8.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile is sourced from PubChem (CID 59069746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).