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

C11H8ClN3S — CID 55219904

IUPAC4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCc1csc(Nc2cc(Cl)ccc2C#N)n1
InChIInChI=1S/C11H8ClN3S/c1-7-6-16-11(14-7)15-10-4-9(12)3-2-8(10)5-13/h2-4,6H,1H3,(H,14,15)
InChIKeyLUHDRVJSTVFGEA-UHFFFAOYSA-N
MW249.73 g/mol
LogP3.72
Rot. Bonds2

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

4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 55219904) has the molecular formula C11H8ClN3S and a molecular weight of 249.73 g/mol. Its IUPAC name is 4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID55219904
Molecular FormulaC11H8ClN3S
Molecular Weight249.73 g/mol
Exact Mass249.01
IUPAC Name4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCc1csc(Nc2cc(Cl)ccc2C#N)n1
InChIInChI=1S/C11H8ClN3S/c1-7-6-16-11(14-7)15-10-4-9(12)3-2-8(10)5-13/h2-4,6H,1H3,(H,14,15)
InChIKeyLUHDRVJSTVFGEA-UHFFFAOYSA-N
XLogP3.72
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.73
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-chloro-2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzonitrile
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4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile
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4,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridine-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile (CID 55219904) is 4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile is Cc1csc(Nc2cc(Cl)ccc2C#N)n1.
What is the InChIKey of 4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is LUHDRVJSTVFGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S/c1-7-6-16-11(14-7)15-10-4-9(12)3-2-8(10)5-13/h2-4,6H,1H3,(H,14,15).
What are the key properties of 4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 249.73 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 55219904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).