8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H12N2O2S — CID 139996912

IUPAC8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1NC(=O)C2C3CC(C=C3c3nc4ccccc4s3)C12
InChIInChI=1S/C16H12N2O2S/c19-14-12-7-5-8(13(12)15(20)18-14)9(6-7)16-17-10-3-1-2-4-11(10)21-16/h1-4,6-8,12-13H,5H2,(H,18,19,20)
InChIKeyGTZXYAOFVJBVNC-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.22
Rot. Bonds1

About 8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 139996912) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID139996912
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1NC(=O)C2C3CC(C=C3c3nc4ccccc4s3)C12
InChIInChI=1S/C16H12N2O2S/c19-14-12-7-5-8(13(12)15(20)18-14)9(6-7)16-17-10-3-1-2-4-11(10)21-16/h1-4,6-8,12-13H,5H2,(H,18,19,20)
InChIKeyGTZXYAOFVJBVNC-UHFFFAOYSA-N
XLogP2.22
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(1,3-benzothiazol-2-ylimino)-5-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135707323
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine
CID 162259948
(4R)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidin-2-one
CID 135577553
5-[2-(1,3-benzothiazol-2-yl)phenyl]-1H-pyrazol-3-amine
CID 117472107
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
bis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 122673552
(4R)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-2-one
CID 135577557
(2E,5R)-2-(1,3-benzothiazol-2-ylmethylidene)-5-methyl-1,3-thiazolidin-4-one
CID 2378313
2-amino-3-(1,3-benzothiazol-2-yl)-1H-quinolin-4-one
CID 11748385
(3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94077666

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 139996912) is 8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1NC(=O)C2C3CC(C=C3c3nc4ccccc4s3)C12.
What is the InChIKey of 8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GTZXYAOFVJBVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-14-12-7-5-8(13(12)15(20)18-14)9(6-7)16-17-10-3-1-2-4-11(10)21-16/h1-4,6-8,12-13H,5H2,(H,18,19,20).
What are the key properties of 8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 296.35 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 139996912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).