3-chloro-5-pyrrolidin-1-yl-1,2-thiazole-4-carbonitrile

C8H8ClN3S — CID 47214659

IUPAC3-chloro-5-pyrrolidin-1-yl-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCCC1
InChIInChI=1S/C8H8ClN3S/c9-7-6(5-10)8(13-11-7)12-3-1-2-4-12/h1-4H2
InChIKeyYRBOVBSNFDNFDC-UHFFFAOYSA-N
MW213.69 g/mol
LogP2.27
Rot. Bonds1

About 3-chloro-5-pyrrolidin-1-yl-1,2-thiazole-4-carbonitrile

3-chloro-5-pyrrolidin-1-yl-1,2-thiazole-4-carbonitrile (PubChem CID 47214659) has the molecular formula C8H8ClN3S and a molecular weight of 213.69 g/mol. Its IUPAC name is 3-chloro-5-pyrrolidin-1-yl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-pyrrolidin-1-yl-1,2-thiazole-4-carbonitrile
PubChem CID47214659
Molecular FormulaC8H8ClN3S
Molecular Weight213.69 g/mol
Exact Mass213.01
IUPAC Name3-chloro-5-pyrrolidin-1-yl-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCCC1
InChIInChI=1S/C8H8ClN3S/c9-7-6(5-10)8(13-11-7)12-3-1-2-4-12/h1-4H2
InChIKeyYRBOVBSNFDNFDC-UHFFFAOYSA-N
XLogP2.27
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-pyrrolidin-1-yl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-pyrrolidin-1-yl-1,2-thiazole-4-carbonitrile (CID 47214659) is 3-chloro-5-pyrrolidin-1-yl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-pyrrolidin-1-yl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-pyrrolidin-1-yl-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N1CCCC1.
What is the InChIKey of 3-chloro-5-pyrrolidin-1-yl-1,2-thiazole-4-carbonitrile?
The InChIKey is YRBOVBSNFDNFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3S/c9-7-6(5-10)8(13-11-7)12-3-1-2-4-12/h1-4H2.
What are the key properties of 3-chloro-5-pyrrolidin-1-yl-1,2-thiazole-4-carbonitrile?
3-chloro-5-pyrrolidin-1-yl-1,2-thiazole-4-carbonitrile has a molecular weight of 213.69 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-pyrrolidin-1-yl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 47214659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).