2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile

C11H8ClN3S — CID 60721480

IUPAC2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile
SMILESN#Cc1cc(NCc2cscn2)ccc1Cl
InChIInChI=1S/C11H8ClN3S/c12-11-2-1-9(3-8(11)4-13)14-5-10-6-16-7-15-10/h1-3,6-7,14H,5H2
InChIKeyLJWGAJGLEQRRDN-UHFFFAOYSA-N
MW249.73 g/mol
LogP3.28
Rot. Bonds3

About 2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile

2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile (PubChem CID 60721480) has the molecular formula C11H8ClN3S and a molecular weight of 249.73 g/mol. Its IUPAC name is 2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile
PubChem CID60721480
Molecular FormulaC11H8ClN3S
Molecular Weight249.73 g/mol
Exact Mass249.01
IUPAC Name2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile
SMILESN#Cc1cc(NCc2cscn2)ccc1Cl
InChIInChI=1S/C11H8ClN3S/c12-11-2-1-9(3-8(11)4-13)14-5-10-6-16-7-15-10/h1-3,6-7,14H,5H2
InChIKeyLJWGAJGLEQRRDN-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile?
The IUPAC name of 2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile (CID 60721480) is 2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile?
The canonical SMILES for 2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile is N#Cc1cc(NCc2cscn2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile?
The InChIKey is LJWGAJGLEQRRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S/c12-11-2-1-9(3-8(11)4-13)14-5-10-6-16-7-15-10/h1-3,6-7,14H,5H2.
What are the key properties of 2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile?
2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile 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-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile is sourced from PubChem (CID 60721480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).