2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole

C16H14BrNOS — CID 79323792

IUPAC2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole
SMILESCCC(=Cc1ccc(-c2nc3ccccc3s2)o1)CBr
InChIInChI=1S/C16H14BrNOS/c1-2-11(10-17)9-12-7-8-14(19-12)16-18-13-5-3-4-6-15(13)20-16/h3-9H,2,10H2,1H3
InChIKeyUYVMHMLNNVJDJA-UHFFFAOYSA-N
MW348.27 g/mol
LogP5.74
Rot. Bonds4

About 2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole

2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole (PubChem CID 79323792) has the molecular formula C16H14BrNOS and a molecular weight of 348.27 g/mol. Its IUPAC name is 2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole
PubChem CID79323792
Molecular FormulaC16H14BrNOS
Molecular Weight348.27 g/mol
Exact Mass347.00
IUPAC Name2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole
SMILESCCC(=Cc1ccc(-c2nc3ccccc3s2)o1)CBr
InChIInChI=1S/C16H14BrNOS/c1-2-11(10-17)9-12-7-8-14(19-12)16-18-13-5-3-4-6-15(13)20-16/h3-9H,2,10H2,1H3
InChIKeyUYVMHMLNNVJDJA-UHFFFAOYSA-N
XLogP5.74
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.27
LogP ≤ 55.74
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-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4571773
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
CID 4961866
(Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 943829
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 78905861
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile
CID 2958139
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]ethanamine
CID 170888031
(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
CID 9366605
(2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 9447818
5-(1,3-benzothiazol-2-yl)-N,N-dimethylfuran-2-carboxamide
CID 47110700
1-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propan-2-amine
CID 170891330
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol
CID 43215803

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole (CID 79323792) is 2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole is CCC(=Cc1ccc(-c2nc3ccccc3s2)o1)CBr.
What is the InChIKey of 2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole?
The InChIKey is UYVMHMLNNVJDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNOS/c1-2-11(10-17)9-12-7-8-14(19-12)16-18-13-5-3-4-6-15(13)20-16/h3-9H,2,10H2,1H3.
What are the key properties of 2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole?
2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole has a molecular weight of 348.27 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 79323792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).