2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile

C11H8ClN3S — CID 3813841

IUPAC2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NCc2ccccc2)nc1Cl
InChIInChI=1S/C11H8ClN3S/c12-10-9(6-13)16-11(15-10)14-7-8-4-2-1-3-5-8/h1-5H,7H2,(H,14,15)
InChIKeyOCPNERFBUSGKFO-UHFFFAOYSA-N
MW249.73 g/mol
LogP3.28
Rot. Bonds3

About 2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile

2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile (PubChem CID 3813841) has the molecular formula C11H8ClN3S and a molecular weight of 249.73 g/mol. Its IUPAC name is 2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile
PubChem CID3813841
Molecular FormulaC11H8ClN3S
Molecular Weight249.73 g/mol
Exact Mass249.01
IUPAC Name2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NCc2ccccc2)nc1Cl
InChIInChI=1S/C11H8ClN3S/c12-10-9(6-13)16-11(15-10)14-7-8-4-2-1-3-5-8/h1-5H,7H2,(H,14,15)
InChIKeyOCPNERFBUSGKFO-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-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile
CID 106595486
4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile
CID 7100783
4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile
CID 106595442
4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile
CID 106595281
4-chloro-2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-1,3-thiazole-5-carbonitrile
CID 106373504
4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile
CID 62268603
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-benzyl-5-chloro-1,3,4-thiadiazol-2-amine
CID 75446200
4-chloro-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carbonitrile
CID 106595806
4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile
CID 106596127
2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-N-methylacetamide
CID 106595138
4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
CID 47267559

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile (CID 3813841) is 2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile is N#Cc1sc(NCc2ccccc2)nc1Cl.
What is the InChIKey of 2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile?
The InChIKey is OCPNERFBUSGKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S/c12-10-9(6-13)16-11(15-10)14-7-8-4-2-1-3-5-8/h1-5H,7H2,(H,14,15).
What are the key properties of 2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile?
2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile 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-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 3813841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).