2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile

C15H10BrN3S — CID 82708015

IUPAC2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1nc2ccccc2s1
InChIInChI=1S/C15H10BrN3S/c16-11-5-6-12(10(7-11)8-17)18-9-15-19-13-3-1-2-4-14(13)20-15/h1-7,18H,9H2
InChIKeyZKDSKWMOZYMYFL-UHFFFAOYSA-N
MW344.24 g/mol
LogP4.54
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile

2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile (PubChem CID 82708015) has the molecular formula C15H10BrN3S and a molecular weight of 344.24 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile
PubChem CID82708015
Molecular FormulaC15H10BrN3S
Molecular Weight344.24 g/mol
Exact Mass342.98
IUPAC Name2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1nc2ccccc2s1
InChIInChI=1S/C15H10BrN3S/c16-11-5-6-12(10(7-11)8-17)18-9-15-19-13-3-1-2-4-14(13)20-15/h1-7,18H,9H2
InChIKeyZKDSKWMOZYMYFL-UHFFFAOYSA-N
XLogP4.54
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile
CID 107807802
5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
CID 82707756
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline
CID 82757804
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline
CID 60671832
5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
CID 78994250
N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline
CID 60678883
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline
CID 107573635
5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
CID 82693179
1-N-(1,3-benzothiazol-2-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759597
5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile
CID 82708354
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile (CID 82708015) is 2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile is N#Cc1cc(Br)ccc1NCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile?
The InChIKey is ZKDSKWMOZYMYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3S/c16-11-5-6-12(10(7-11)8-17)18-9-15-19-13-3-1-2-4-14(13)20-15/h1-7,18H,9H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile?
2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile has a molecular weight of 344.24 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile is sourced from PubChem (CID 82708015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).