2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile

C13H12ClN3S — CID 62947656

IUPAC2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCCc1nc(Nc2ccc(C#N)c(Cl)c2)sc1C
InChIInChI=1S/C13H12ClN3S/c1-3-12-8(2)18-13(17-12)16-10-5-4-9(7-15)11(14)6-10/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyLMVXIOIUPBQCLN-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.28
Rot. Bonds3

About 2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile

2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 62947656) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID62947656
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCCc1nc(Nc2ccc(C#N)c(Cl)c2)sc1C
InChIInChI=1S/C13H12ClN3S/c1-3-12-8(2)18-13(17-12)16-10-5-4-9(7-15)11(14)6-10/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyLMVXIOIUPBQCLN-UHFFFAOYSA-N
XLogP4.28
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile
CID 102815682
3-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 82057620
4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-3-methylbenzonitrile
CID 54954001
3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide
CID 63086787
6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]pyridine-2-carbonitrile
CID 64594711
2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 114880753
2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile
CID 79509073
2-chloro-4-(2,4-dimethylanilino)benzonitrile
CID 55194599
4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile
CID 107583655
4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile
CID 112736241
2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile
CID 115899401
4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzamide
CID 82785480

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (CID 62947656) is 2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is CCc1nc(Nc2ccc(C#N)c(Cl)c2)sc1C.
What is the InChIKey of 2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is LMVXIOIUPBQCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-3-12-8(2)18-13(17-12)16-10-5-4-9(7-15)11(14)6-10/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 277.78 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 62947656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).