2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile

C8H5N3S — CID 90697300

IUPAC2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(-c2ccc[nH]2)s1
InChIInChI=1S/C8H5N3S/c9-4-6-5-11-8(12-6)7-2-1-3-10-7/h1-3,5,10H
InChIKeyUJZMWSJHCWRSKX-UHFFFAOYSA-N
MW175.22 g/mol
LogP2.01
Rot. Bonds1

About 2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile

2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile (PubChem CID 90697300) has the molecular formula C8H5N3S and a molecular weight of 175.22 g/mol. Its IUPAC name is 2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile
PubChem CID90697300
Molecular FormulaC8H5N3S
Molecular Weight175.22 g/mol
Exact Mass175.02
IUPAC Name2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(-c2ccc[nH]2)s1
InChIInChI=1S/C8H5N3S/c9-4-6-5-11-8(12-6)7-2-1-3-10-7/h1-3,5,10H
InChIKeyUJZMWSJHCWRSKX-UHFFFAOYSA-N
XLogP2.01
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.22
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile (CID 90697300) is 2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile is N#Cc1cnc(-c2ccc[nH]2)s1.
What is the InChIKey of 2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile?
The InChIKey is UJZMWSJHCWRSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3S/c9-4-6-5-11-8(12-6)7-2-1-3-10-7/h1-3,5,10H.
What are the key properties of 2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile?
2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile has a molecular weight of 175.22 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 90697300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).