2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole

C8H2BrFN2S — CID 140726547

IUPAC2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole
SMILES[C-]#[N+]c1cc(F)c2nc(Br)sc2c1
InChIInChI=1S/C8H2BrFN2S/c1-11-4-2-5(10)7-6(3-4)13-8(9)12-7/h2-3H
InChIKeyGXDHRAAMIKOLOD-UHFFFAOYSA-N
MW257.09 g/mol
LogP3.75
Rot. Bonds

About 2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole

2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole (PubChem CID 140726547) has the molecular formula C8H2BrFN2S and a molecular weight of 257.09 g/mol. Its IUPAC name is 2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole.

Molecular Properties

Compound Name2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole
PubChem CID140726547
Molecular FormulaC8H2BrFN2S
Molecular Weight257.09 g/mol
Exact Mass255.91
IUPAC Name2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole
SMILES[C-]#[N+]c1cc(F)c2nc(Br)sc2c1
InChIInChI=1S/C8H2BrFN2S/c1-11-4-2-5(10)7-6(3-4)13-8(9)12-7/h2-3H
InChIKeyGXDHRAAMIKOLOD-UHFFFAOYSA-N
XLogP3.75
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-2-chloro-4-fluoro-1,3-benzothiazole
CID 58470056
2-chloro-4,6-difluoro-1,3-benzothiazole
CID 2049883
methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 165009883
2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-ol
CID 134180701
2,4-difluoro-1,3-benzothiazol-6-ol
CID 174737226
(1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol
CID 160829749
2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 58085234
(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)phosphane
CID 167500583
4-bromo-6-isocyano-1H-benzimidazole
CID 164775143
2-bromo-4-methoxy-1,3-benzothiazol-6-ol
CID 135157042
2,6-ditert-butyl-4-fluoro-1,3-benzothiazole
CID 134411028
tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
CID 134180779

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole?
The IUPAC name of 2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole (CID 140726547) is 2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole.
What is the SMILES notation for 2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole?
The canonical SMILES for 2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole is [C-]#[N+]c1cc(F)c2nc(Br)sc2c1.
What is the InChIKey of 2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole?
The InChIKey is GXDHRAAMIKOLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrFN2S/c1-11-4-2-5(10)7-6(3-4)13-8(9)12-7/h2-3H.
What are the key properties of 2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole?
2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole has a molecular weight of 257.09 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole is sourced from PubChem (CID 140726547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).