3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile

C11H10ClFN4S — CID 54253493

IUPAC3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1nc2c(Cl)cc(F)c(N)c2s1
InChIInChI=1S/C11H10ClFN4S/c1-17(4-2-3-14)11-16-9-6(12)5-7(13)8(15)10(9)18-11/h5H,2,4,15H2,1H3
InChIKeyQYKCPARCBCXYBB-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.02
Rot. Bonds3

About 3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile

3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile (PubChem CID 54253493) has the molecular formula C11H10ClFN4S and a molecular weight of 284.75 g/mol. Its IUPAC name is 3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile
PubChem CID54253493
Molecular FormulaC11H10ClFN4S
Molecular Weight284.75 g/mol
Exact Mass284.03
IUPAC Name3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1nc2c(Cl)cc(F)c(N)c2s1
InChIInChI=1S/C11H10ClFN4S/c1-17(4-2-3-14)11-16-9-6(12)5-7(13)8(15)10(9)18-11/h5H,2,4,15H2,1H3
InChIKeyQYKCPARCBCXYBB-UHFFFAOYSA-N
XLogP3.02
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile 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

4,6-Dichloro-2-piperidino-1,3-benzothiazole
CID 2739034
4,6-Dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 2739035
4-Chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 3238736
4,6-Dichloro-N-methyl-2-benzothiazolamine
CID 2726859
4-Chloro-2-piperidin-1-yl-1,3-benzothiazole
CID 3239283
4-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 13949448
4,6-dichloro-N-ethyl-1,3-benzothiazol-2-amine
CID 2726860
N'-(4-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylethane-1,2-diamine
CID 33680001
4-Chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 11808638
ethyl N-[2-(1-piperidinyl)-4-chloro-6-fluorobenzothiazol-7-yl]carbamate
CID 18916436
7-Amino-2,4-dichloro-6-fluorobenzothiazole
CID 19933457
4-chloro-6-fluoro-2-N,2-N-dimethyl-1,3-benzothiazole-2,7-diamine
CID 53650503

Frequently Asked Questions

What is the IUPAC name of 3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile (CID 54253493) is 3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile is CN(CCC#N)c1nc2c(Cl)cc(F)c(N)c2s1.
What is the InChIKey of 3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile?
The InChIKey is QYKCPARCBCXYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN4S/c1-17(4-2-3-14)11-16-9-6(12)5-7(13)8(15)10(9)18-11/h5H,2,4,15H2,1H3.
What are the key properties of 3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile?
3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile has a molecular weight of 284.75 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile is sourced from PubChem (CID 54253493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).