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

C12H10ClN3S — CID 63938853

IUPAC2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)c(Cl)c1)c1nccs1
InChIInChI=1S/C12H10ClN3S/c1-8(12-15-4-5-17-12)16-10-3-2-9(7-14)11(13)6-10/h2-6,8,16H,1H3
InChIKeyDGJBJDAXYBYXAH-UHFFFAOYSA-N
MW263.75 g/mol
LogP3.84
Rot. Bonds3

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

2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile (PubChem CID 63938853) has the molecular formula C12H10ClN3S and a molecular weight of 263.75 g/mol. Its IUPAC name is 2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile
PubChem CID63938853
Molecular FormulaC12H10ClN3S
Molecular Weight263.75 g/mol
Exact Mass263.03
IUPAC Name2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)c(Cl)c1)c1nccs1
InChIInChI=1S/C12H10ClN3S/c1-8(12-15-4-5-17-12)16-10-3-2-9(7-14)11(13)6-10/h2-6,8,16H,1H3
InChIKeyDGJBJDAXYBYXAH-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile
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2-chloro-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine
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3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
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2-chloro-6-[1-(1,3-thiazol-2-yl)ethylamino]pyridine-4-carbonitrile
CID 83077497
methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 64993310
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
CID 43348025
2-chloro-4-[1-(2-methylphenyl)ethylamino]benzonitrile
CID 43347988
4-[1-(2-aminophenyl)ethylamino]-2-chlorobenzonitrile
CID 55151861
4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile
CID 106595609
2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile
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2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile
CID 43775126

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile (CID 63938853) is 2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile is CC(Nc1ccc(C#N)c(Cl)c1)c1nccs1.
What is the InChIKey of 2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile?
The InChIKey is DGJBJDAXYBYXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3S/c1-8(12-15-4-5-17-12)16-10-3-2-9(7-14)11(13)6-10/h2-6,8,16H,1H3.
What are the key properties of 2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile?
2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile has a molecular weight of 263.75 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 63938853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).