2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine

C13H11BrN2S — CID 167073535

IUPAC2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine
SMILESC=C(/C=N/C=C\C)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C13H11BrN2S/c1-3-6-15-8-9(2)13-16-11-5-4-10(14)7-12(11)17-13/h3-8H,2H2,1H3/b6-3-,15-8+
InChIKeyKCGBGFZFHFESCF-PHCNGCSPSA-N
MW307.22 g/mol
LogP4.68
Rot. Bonds3

About 2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine

2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine (PubChem CID 167073535) has the molecular formula C13H11BrN2S and a molecular weight of 307.22 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine
PubChem CID167073535
Molecular FormulaC13H11BrN2S
Molecular Weight307.22 g/mol
Exact Mass305.98
IUPAC Name2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine
SMILESC=C(/C=N/C=C\C)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C13H11BrN2S/c1-3-6-15-8-9(2)13-16-11-5-4-10(14)7-12(11)17-13/h3-8H,2H2,1H3/b6-3-,15-8+
InChIKeyKCGBGFZFHFESCF-PHCNGCSPSA-N
XLogP4.68
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide
CID 5196621
1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one
CID 82379286
1-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethanol
CID 163760821
5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole
CID 145202206
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide
CID 44942220
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 18563988
6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole
CID 91678559
(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 28663164
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 4133136
(6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid
CID 137368415
N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79533762
6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole
CID 100817889

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine?
The IUPAC name of 2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine (CID 167073535) is 2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine.
What is the SMILES notation for 2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine?
The canonical SMILES for 2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine is C=C(/C=N/C=C\C)c1nc2ccc(Br)cc2s1.
What is the InChIKey of 2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine?
The InChIKey is KCGBGFZFHFESCF-PHCNGCSPSA-N. The full InChI is InChI=1S/C13H11BrN2S/c1-3-6-15-8-9(2)13-16-11-5-4-10(14)7-12(11)17-13/h3-8H,2H2,1H3/b6-3-,15-8+.
What are the key properties of 2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine?
2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine has a molecular weight of 307.22 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzothiazol-2-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine is sourced from PubChem (CID 167073535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).