3-chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile

C7H5ClFN3S — CID 131176711

IUPAC3-chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CC(F)C1
InChIInChI=1S/C7H5ClFN3S/c8-6-5(1-10)7(13-11-6)12-2-4(9)3-12/h4H,2-3H2
InChIKeyXFYUXCBTIGVFHL-UHFFFAOYSA-N
MW217.66 g/mol
LogP1.83
Rot. Bonds1

About 3-chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile

3-chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile (PubChem CID 131176711) has the molecular formula C7H5ClFN3S and a molecular weight of 217.66 g/mol. Its IUPAC name is 3-chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile
PubChem CID131176711
Molecular FormulaC7H5ClFN3S
Molecular Weight217.66 g/mol
Exact Mass216.99
IUPAC Name3-chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CC(F)C1
InChIInChI=1S/C7H5ClFN3S/c8-6-5(1-10)7(13-11-6)12-2-4(9)3-12/h4H,2-3H2
InChIKeyXFYUXCBTIGVFHL-UHFFFAOYSA-N
XLogP1.83
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile (CID 131176711) is 3-chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N1CC(F)C1.
What is the InChIKey of 3-chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile?
The InChIKey is XFYUXCBTIGVFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFN3S/c8-6-5(1-10)7(13-11-6)12-2-4(9)3-12/h4H,2-3H2.
What are the key properties of 3-chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile has a molecular weight of 217.66 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 131176711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).