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

C10H5ClN2S — CID 63990563

IUPAC3-(2-chloro-1,3-thiazol-4-yl)benzonitrile
SMILESN#Cc1cccc(-c2csc(Cl)n2)c1
InChIInChI=1S/C10H5ClN2S/c11-10-13-9(6-14-10)8-3-1-2-7(4-8)5-12/h1-4,6H
InChIKeyLRBDGCJTEHSGIE-UHFFFAOYSA-N
MW220.68 g/mol
LogP3.34
Rot. Bonds1

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

3-(2-chloro-1,3-thiazol-4-yl)benzonitrile (PubChem CID 63990563) has the molecular formula C10H5ClN2S and a molecular weight of 220.68 g/mol. Its IUPAC name is 3-(2-chloro-1,3-thiazol-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-chloro-1,3-thiazol-4-yl)benzonitrile
PubChem CID63990563
Molecular FormulaC10H5ClN2S
Molecular Weight220.68 g/mol
Exact Mass219.99
IUPAC Name3-(2-chloro-1,3-thiazol-4-yl)benzonitrile
SMILESN#Cc1cccc(-c2csc(Cl)n2)c1
InChIInChI=1S/C10H5ClN2S/c11-10-13-9(6-14-10)8-3-1-2-7(4-8)5-12/h1-4,6H
InChIKeyLRBDGCJTEHSGIE-UHFFFAOYSA-N
XLogP3.34
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-1,3-thiazol-4-yl)benzonitrile?
The IUPAC name of 3-(2-chloro-1,3-thiazol-4-yl)benzonitrile (CID 63990563) is 3-(2-chloro-1,3-thiazol-4-yl)benzonitrile.
What is the SMILES notation for 3-(2-chloro-1,3-thiazol-4-yl)benzonitrile?
The canonical SMILES for 3-(2-chloro-1,3-thiazol-4-yl)benzonitrile is N#Cc1cccc(-c2csc(Cl)n2)c1.
What is the InChIKey of 3-(2-chloro-1,3-thiazol-4-yl)benzonitrile?
The InChIKey is LRBDGCJTEHSGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2S/c11-10-13-9(6-14-10)8-3-1-2-7(4-8)5-12/h1-4,6H.
What are the key properties of 3-(2-chloro-1,3-thiazol-4-yl)benzonitrile?
3-(2-chloro-1,3-thiazol-4-yl)benzonitrile has a molecular weight of 220.68 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-1,3-thiazol-4-yl)benzonitrile is sourced from PubChem (CID 63990563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).