1-(4-chloro-1,3-thiazol-2-yl)pyrrole-2-carbonitrile

C8H4ClN3S — CID 114653573

IUPAC1-(4-chloro-1,3-thiazol-2-yl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1-c1nc(Cl)cs1
InChIInChI=1S/C8H4ClN3S/c9-7-5-13-8(11-7)12-3-1-2-6(12)4-10/h1-3,5H
InChIKeyXJQLHQNXHQGIRU-UHFFFAOYSA-N
MW209.66 g/mol
LogP2.46
Rot. Bonds1

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

1-(4-chloro-1,3-thiazol-2-yl)pyrrole-2-carbonitrile (PubChem CID 114653573) has the molecular formula C8H4ClN3S and a molecular weight of 209.66 g/mol. Its IUPAC name is 1-(4-chloro-1,3-thiazol-2-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(4-chloro-1,3-thiazol-2-yl)pyrrole-2-carbonitrile
PubChem CID114653573
Molecular FormulaC8H4ClN3S
Molecular Weight209.66 g/mol
Exact Mass208.98
IUPAC Name1-(4-chloro-1,3-thiazol-2-yl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1-c1nc(Cl)cs1
InChIInChI=1S/C8H4ClN3S/c9-7-5-13-8(11-7)12-3-1-2-6(12)4-10/h1-3,5H
InChIKeyXJQLHQNXHQGIRU-UHFFFAOYSA-N
XLogP2.46
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.66
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile
CID 99713917
6-chloro-2-(2-cyanopyrrol-1-yl)pyridine-3-carboxylic acid
CID 114650684
1-(3-chloro-2-pyridinyl)pyrrole-2-carbonitrile
CID 114653245
1-(2,3-dichlorophenyl)pyrrole-2-carbonitrile
CID 95564348
1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbonitrile
CID 114653466
1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile
CID 114650817
1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile
CID 114649933
1-pyridin-2-ylpyrrole-2-carbonitrile
CID 114653179
1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile
CID 19759418
1-(4-methylphenyl)pyrrole-2-carbonitrile
CID 2797715
1-(5-bromo-2-pyridinyl)pyrrole-2-carbonitrile
CID 114652110
6-(2-cyanopyrrol-1-yl)pyridine-3-carbonitrile
CID 114650786

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-thiazol-2-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(4-chloro-1,3-thiazol-2-yl)pyrrole-2-carbonitrile (CID 114653573) is 1-(4-chloro-1,3-thiazol-2-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(4-chloro-1,3-thiazol-2-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(4-chloro-1,3-thiazol-2-yl)pyrrole-2-carbonitrile is N#Cc1cccn1-c1nc(Cl)cs1.
What is the InChIKey of 1-(4-chloro-1,3-thiazol-2-yl)pyrrole-2-carbonitrile?
The InChIKey is XJQLHQNXHQGIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3S/c9-7-5-13-8(11-7)12-3-1-2-6(12)4-10/h1-3,5H.
What are the key properties of 1-(4-chloro-1,3-thiazol-2-yl)pyrrole-2-carbonitrile?
1-(4-chloro-1,3-thiazol-2-yl)pyrrole-2-carbonitrile has a molecular weight of 209.66 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-thiazol-2-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 114653573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).