2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile

C11H8ClN3S — CID 107123890

IUPAC2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile
SMILESN#Cc1ccccc1NCc1ncc(Cl)s1
InChIInChI=1S/C11H8ClN3S/c12-10-6-15-11(16-10)7-14-9-4-2-1-3-8(9)5-13/h1-4,6,14H,7H2
InChIKeyBULDDKZVDVTCGF-UHFFFAOYSA-N
MW249.73 g/mol
LogP3.28
Rot. Bonds3

About 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile

2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile (PubChem CID 107123890) has the molecular formula C11H8ClN3S and a molecular weight of 249.73 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile
PubChem CID107123890
Molecular FormulaC11H8ClN3S
Molecular Weight249.73 g/mol
Exact Mass249.01
IUPAC Name2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile
SMILESN#Cc1ccccc1NCc1ncc(Cl)s1
InChIInChI=1S/C11H8ClN3S/c12-10-6-15-11(16-10)7-14-9-4-2-1-3-8(9)5-13/h1-4,6,14H,7H2
InChIKeyBULDDKZVDVTCGF-UHFFFAOYSA-N
XLogP3.28
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 107797762
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-phenylaniline
CID 104921590
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline
CID 107123989
N-[(5-chloro-1,3-thiazol-2-yl)methyl]quinolin-8-amine
CID 104878700
2-[2-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenyl]-N-methylacetamide
CID 104879443
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
CID 104879408
N-[(5-chloro-1,3-thiazol-2-yl)methyl]pyrimidin-2-amine
CID 130736430
3-[2-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]propanamide
CID 104879474
5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile
CID 113481571
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline
CID 104921572
2-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4-fluoroaniline
CID 104921573
6-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]pyridin-3-amine
CID 104877929

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile (CID 107123890) is 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile is N#Cc1ccccc1NCc1ncc(Cl)s1.
What is the InChIKey of 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile?
The InChIKey is BULDDKZVDVTCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S/c12-10-6-15-11(16-10)7-14-9-4-2-1-3-8(9)5-13/h1-4,6,14H,7H2.
What are the key properties of 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile?
2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile has a molecular weight of 249.73 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 107123890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).