2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile

C12H10ClN3S — CID 168584120

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C12H10ClN3S/c1-8-2-3-9(5-14)11(4-8)15-6-10-7-16-12(13)17-10/h2-4,7,15H,6H2,1H3
InChIKeyXJECECRWFFBYDE-UHFFFAOYSA-N
MW263.75 g/mol
LogP3.59
Rot. Bonds3

About 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile

2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile (PubChem CID 168584120) has the molecular formula C12H10ClN3S and a molecular weight of 263.75 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile
PubChem CID168584120
Molecular FormulaC12H10ClN3S
Molecular Weight263.75 g/mol
Exact Mass263.03
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C12H10ClN3S/c1-8-2-3-9(5-14)11(4-8)15-6-10-7-16-12(13)17-10/h2-4,7,15H,6H2,1H3
InChIKeyXJECECRWFFBYDE-UHFFFAOYSA-N
XLogP3.59
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol
CID 168580519
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile
CID 168581115
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(2,2-difluoroethoxy)-4-methylaniline
CID 168582079
4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 43681437
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588
3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 63092764
4-methyl-2-(prop-2-ynylamino)benzonitrile
CID 62307299
2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-3-carbonitrile
CID 168582330
2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
CID 168579882
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline
CID 168583963
4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107797851

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile (CID 168584120) is 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile is Cc1ccc(C#N)c(NCc2cnc(Cl)s2)c1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile?
The InChIKey is XJECECRWFFBYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3S/c1-8-2-3-9(5-14)11(4-8)15-6-10-7-16-12(13)17-10/h2-4,7,15H,6H2,1H3.
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile?
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile has a molecular weight of 263.75 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile is sourced from PubChem (CID 168584120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).