2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole

C12H12BrNOS — CID 170498190

IUPAC2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(C=CCCBr)sc2c1
InChIInChI=1S/C12H12BrNOS/c1-15-9-5-6-10-11(8-9)16-12(14-10)4-2-3-7-13/h2,4-6,8H,3,7H2,1H3
InChIKeyTWMAMZPGUZKLLN-UHFFFAOYSA-N
MW298.21 g/mol
LogP4.10
Rot. Bonds4

About 2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole

2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole (PubChem CID 170498190) has the molecular formula C12H12BrNOS and a molecular weight of 298.21 g/mol. Its IUPAC name is 2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole
PubChem CID170498190
Molecular FormulaC12H12BrNOS
Molecular Weight298.21 g/mol
Exact Mass296.98
IUPAC Name2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(C=CCCBr)sc2c1
InChIInChI=1S/C12H12BrNOS/c1-15-9-5-6-10-11(8-9)16-12(14-10)4-2-3-7-13/h2,4-6,8H,3,7H2,1H3
InChIKeyTWMAMZPGUZKLLN-UHFFFAOYSA-N
XLogP4.10
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-bromoethenyl]-6-methoxy-1,3-benzothiazole
CID 154691622
methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate
CID 170501642
3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 131887333
4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 135556592
ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
CID 83766867
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448034
2-methoxy-4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135556589
2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene
CID 170497358
6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole
CID 167910512
3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135750005
2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 75855054
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448058

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole (CID 170498190) is 2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole is COc1ccc2nc(C=CCCBr)sc2c1.
What is the InChIKey of 2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole?
The InChIKey is TWMAMZPGUZKLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNOS/c1-15-9-5-6-10-11(8-9)16-12(14-10)4-2-3-7-13/h2,4-6,8H,3,7H2,1H3.
What are the key properties of 2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole?
2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole has a molecular weight of 298.21 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 170498190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).