4-(1,3-thiazol-4-yl)benzene-1,2-dicarbonitrile

C11H5N3S — CID 76539824

IUPAC4-(1,3-thiazol-4-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2cscn2)cc1C#N
InChIInChI=1S/C11H5N3S/c12-4-9-2-1-8(3-10(9)5-13)11-6-15-7-14-11/h1-3,6-7H
InChIKeyJLSAQTPPVOXUJC-UHFFFAOYSA-N
MW211.25 g/mol
LogP2.55
Rot. Bonds1

About 4-(1,3-thiazol-4-yl)benzene-1,2-dicarbonitrile

4-(1,3-thiazol-4-yl)benzene-1,2-dicarbonitrile (PubChem CID 76539824) has the molecular formula C11H5N3S and a molecular weight of 211.25 g/mol. Its IUPAC name is 4-(1,3-thiazol-4-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(1,3-thiazol-4-yl)benzene-1,2-dicarbonitrile
PubChem CID76539824
Molecular FormulaC11H5N3S
Molecular Weight211.25 g/mol
Exact Mass211.02
IUPAC Name4-(1,3-thiazol-4-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2cscn2)cc1C#N
InChIInChI=1S/C11H5N3S/c12-4-9-2-1-8(3-10(9)5-13)11-6-15-7-14-11/h1-3,6-7H
InChIKeyJLSAQTPPVOXUJC-UHFFFAOYSA-N
XLogP2.55
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-4-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(1,3-thiazol-4-yl)benzene-1,2-dicarbonitrile (CID 76539824) is 4-(1,3-thiazol-4-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(1,3-thiazol-4-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(1,3-thiazol-4-yl)benzene-1,2-dicarbonitrile is N#Cc1ccc(-c2cscn2)cc1C#N.
What is the InChIKey of 4-(1,3-thiazol-4-yl)benzene-1,2-dicarbonitrile?
The InChIKey is JLSAQTPPVOXUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3S/c12-4-9-2-1-8(3-10(9)5-13)11-6-15-7-14-11/h1-3,6-7H.
What are the key properties of 4-(1,3-thiazol-4-yl)benzene-1,2-dicarbonitrile?
4-(1,3-thiazol-4-yl)benzene-1,2-dicarbonitrile has a molecular weight of 211.25 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-4-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 76539824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).