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

C16H11BrN2O2S — CID 168973819

IUPAC4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1nc2ccc(Br)cc2s1
InChIInChI=1S/C16H11BrN2O2S/c17-9-3-4-10-11(6-9)22-16(18-10)19-14(20)12-7-1-2-8(5-7)13(12)15(19)21/h1-4,6-8,12-13H,5H2
InChIKeyBLICORCYEXLWGD-UHFFFAOYSA-N
MW375.25 g/mol
LogP3.37
Rot. Bonds1

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

4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 168973819) has the molecular formula C16H11BrN2O2S and a molecular weight of 375.25 g/mol. Its IUPAC name is 4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID168973819
Molecular FormulaC16H11BrN2O2S
Molecular Weight375.25 g/mol
Exact Mass373.97
IUPAC Name4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1nc2ccc(Br)cc2s1
InChIInChI=1S/C16H11BrN2O2S/c17-9-3-4-10-11(6-9)22-16(18-10)19-14(20)12-7-1-2-8(5-7)13(12)15(19)21/h1-4,6-8,12-13H,5H2
InChIKeyBLICORCYEXLWGD-UHFFFAOYSA-N
XLogP3.37
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 168973819) is 4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1nc2ccc(Br)cc2s1.
What is the InChIKey of 4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BLICORCYEXLWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O2S/c17-9-3-4-10-11(6-9)22-16(18-10)19-14(20)12-7-1-2-8(5-7)13(12)15(19)21/h1-4,6-8,12-13H,5H2.
What are the key properties of 4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 375.25 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 168973819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).