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

C8H8ClN3OS — CID 47214662

IUPAC3-chloro-5-morpholin-4-yl-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCOCC1
InChIInChI=1S/C8H8ClN3OS/c9-7-6(5-10)8(14-11-7)12-1-3-13-4-2-12/h1-4H2
InChIKeyYBKNSQHEVQKSDG-UHFFFAOYSA-N
MW229.69 g/mol
LogP1.50
Rot. Bonds1

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

3-chloro-5-morpholin-4-yl-1,2-thiazole-4-carbonitrile (PubChem CID 47214662) has the molecular formula C8H8ClN3OS and a molecular weight of 229.69 g/mol. Its IUPAC name is 3-chloro-5-morpholin-4-yl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-morpholin-4-yl-1,2-thiazole-4-carbonitrile
PubChem CID47214662
Molecular FormulaC8H8ClN3OS
Molecular Weight229.69 g/mol
Exact Mass229.01
IUPAC Name3-chloro-5-morpholin-4-yl-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCOCC1
InChIInChI=1S/C8H8ClN3OS/c9-7-6(5-10)8(14-11-7)12-1-3-13-4-2-12/h1-4H2
InChIKeyYBKNSQHEVQKSDG-UHFFFAOYSA-N
XLogP1.50
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-morpholin-4-yl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-morpholin-4-yl-1,2-thiazole-4-carbonitrile (CID 47214662) is 3-chloro-5-morpholin-4-yl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-morpholin-4-yl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-morpholin-4-yl-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N1CCOCC1.
What is the InChIKey of 3-chloro-5-morpholin-4-yl-1,2-thiazole-4-carbonitrile?
The InChIKey is YBKNSQHEVQKSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3OS/c9-7-6(5-10)8(14-11-7)12-1-3-13-4-2-12/h1-4H2.
What are the key properties of 3-chloro-5-morpholin-4-yl-1,2-thiazole-4-carbonitrile?
3-chloro-5-morpholin-4-yl-1,2-thiazole-4-carbonitrile has a molecular weight of 229.69 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-morpholin-4-yl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 47214662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).