1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile

C8H5N3S — CID 1477841

IUPAC1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1-c1nccs1
InChIInChI=1S/C8H5N3S/c9-6-7-2-1-4-11(7)8-10-3-5-12-8/h1-5H
InChIKeyVPAIWWAIPXYULB-UHFFFAOYSA-N
MW175.22 g/mol
LogP1.81
Rot. Bonds1

About 1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile

1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile (PubChem CID 1477841) has the molecular formula C8H5N3S and a molecular weight of 175.22 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile
PubChem CID1477841
Molecular FormulaC8H5N3S
Molecular Weight175.22 g/mol
Exact Mass175.02
IUPAC Name1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1-c1nccs1
InChIInChI=1S/C8H5N3S/c9-6-7-2-1-4-11(7)8-10-3-5-12-8/h1-5H
InChIKeyVPAIWWAIPXYULB-UHFFFAOYSA-N
XLogP1.81
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.22
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile (CID 1477841) is 1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile is N#Cc1cccn1-c1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile?
The InChIKey is VPAIWWAIPXYULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3S/c9-6-7-2-1-4-11(7)8-10-3-5-12-8/h1-5H.
What are the key properties of 1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile?
1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile has a molecular weight of 175.22 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 1477841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).