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

C6H5ClFN3S — CID 131084067

IUPAC3-chloro-5-(2-fluoroethylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCCF
InChIInChI=1S/C6H5ClFN3S/c7-5-4(3-9)6(12-11-5)10-2-1-8/h10H,1-2H2
InChIKeyLPRBKNBVMJPIHM-UHFFFAOYSA-N
MW205.64 g/mol
LogP2.05
Rot. Bonds3

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

3-chloro-5-(2-fluoroethylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 131084067) has the molecular formula C6H5ClFN3S and a molecular weight of 205.64 g/mol. Its IUPAC name is 3-chloro-5-(2-fluoroethylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(2-fluoroethylamino)-1,2-thiazole-4-carbonitrile
PubChem CID131084067
Molecular FormulaC6H5ClFN3S
Molecular Weight205.64 g/mol
Exact Mass204.99
IUPAC Name3-chloro-5-(2-fluoroethylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCCF
InChIInChI=1S/C6H5ClFN3S/c7-5-4(3-9)6(12-11-5)10-2-1-8/h10H,1-2H2
InChIKeyLPRBKNBVMJPIHM-UHFFFAOYSA-N
XLogP2.05
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2-fluoroethylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(2-fluoroethylamino)-1,2-thiazole-4-carbonitrile (CID 131084067) is 3-chloro-5-(2-fluoroethylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(2-fluoroethylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(2-fluoroethylamino)-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCCF.
What is the InChIKey of 3-chloro-5-(2-fluoroethylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is LPRBKNBVMJPIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClFN3S/c7-5-4(3-9)6(12-11-5)10-2-1-8/h10H,1-2H2.
What are the key properties of 3-chloro-5-(2-fluoroethylamino)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(2-fluoroethylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 205.64 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2-fluoroethylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 131084067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).