5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole

C15H16BrNS — CID 145202206

IUPAC5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole
SMILESC=C(CC)C(=C(C)C)c1nc2cc(Br)ccc2s1
InChIInChI=1S/C15H16BrNS/c1-5-10(4)14(9(2)3)15-17-12-8-11(16)6-7-13(12)18-15/h6-8H,4-5H2,1-3H3
InChIKeyOEHULYQSVIWRKD-UHFFFAOYSA-N
MW322.27 g/mol
LogP5.82
Rot. Bonds3

About 5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole

5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole (PubChem CID 145202206) has the molecular formula C15H16BrNS and a molecular weight of 322.27 g/mol. Its IUPAC name is 5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole
PubChem CID145202206
Molecular FormulaC15H16BrNS
Molecular Weight322.27 g/mol
Exact Mass321.02
IUPAC Name5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole
SMILESC=C(CC)C(=C(C)C)c1nc2cc(Br)ccc2s1
InChIInChI=1S/C15H16BrNS/c1-5-10(4)14(9(2)3)15-17-12-8-11(16)6-7-13(12)18-15/h6-8H,4-5H2,1-3H3
InChIKeyOEHULYQSVIWRKD-UHFFFAOYSA-N
XLogP5.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.27
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole
CID 71562689
2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane
CID 145202085
N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79268424
3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide
CID 91478209
5-bromo-N-pentan-2-yl-1,3-benzothiazol-2-amine
CID 43306540
3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 166067065
3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine
CID 65261664
5-bromo-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 43306435
5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole
CID 63126041
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide
CID 54959098
2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine
CID 167073535
N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43306522

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole?
The IUPAC name of 5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole (CID 145202206) is 5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole.
What is the SMILES notation for 5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole?
The canonical SMILES for 5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole is C=C(CC)C(=C(C)C)c1nc2cc(Br)ccc2s1.
What is the InChIKey of 5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole?
The InChIKey is OEHULYQSVIWRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNS/c1-5-10(4)14(9(2)3)15-17-12-8-11(16)6-7-13(12)18-15/h6-8H,4-5H2,1-3H3.
What are the key properties of 5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole?
5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole has a molecular weight of 322.27 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole is sourced from PubChem (CID 145202206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).