2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile

C14H12BrN3S — CID 82703534

IUPAC2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1C1CCCc2nc(N)sc21
InChIInChI=1S/C14H12BrN3S/c15-9-4-5-10(8(6-9)7-16)11-2-1-3-12-13(11)19-14(17)18-12/h4-6,11H,1-3H2,(H2,17,18)
InChIKeyBJDSGLXSRPYTQV-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.83
Rot. Bonds1

About 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile

2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile (PubChem CID 82703534) has the molecular formula C14H12BrN3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile.

Molecular Properties

Compound Name2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile
PubChem CID82703534
Molecular FormulaC14H12BrN3S
Molecular Weight334.24 g/mol
Exact Mass332.99
IUPAC Name2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1C1CCCc2nc(N)sc21
InChIInChI=1S/C14H12BrN3S/c15-9-4-5-10(8(6-9)7-16)11-2-1-3-12-13(11)19-14(17)18-12/h4-6,11H,1-3H2,(H2,17,18)
InChIKeyBJDSGLXSRPYTQV-UHFFFAOYSA-N
XLogP3.83
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 116785345
7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625621
7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 115564801
7-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625918
7-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 162743847
7-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625310
7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79624951
7-[2-(2-methoxyethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 102907517
7-(4-chloro-3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 107622754
6-(4-bromo-3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-amine
CID 79632651
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene
CID 160516082
4-bromo-2-cyclopropylbenzonitrile
CID 66520958

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile?
The IUPAC name of 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile (CID 82703534) is 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile.
What is the SMILES notation for 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile?
The canonical SMILES for 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile is N#Cc1cc(Br)ccc1C1CCCc2nc(N)sc21.
What is the InChIKey of 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile?
The InChIKey is BJDSGLXSRPYTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S/c15-9-4-5-10(8(6-9)7-16)11-2-1-3-12-13(11)19-14(17)18-12/h4-6,11H,1-3H2,(H2,17,18).
What are the key properties of 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile?
2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile has a molecular weight of 334.24 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile is sourced from PubChem (CID 82703534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).