2-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile

C15H8ClFN4S — CID 90895332

IUPAC2-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CC(c1ccnc(Cl)n1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C15H8ClFN4S/c16-15-19-6-5-12(21-15)11(7-18)14-20-13(8-22-14)9-1-3-10(17)4-2-9/h1-6,8,11H
InChIKeyPNYFOIPCPPJQAP-UHFFFAOYSA-N
MW330.78 g/mol
LogP4.05
Rot. Bonds3

About 2-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile

2-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 90895332) has the molecular formula C15H8ClFN4S and a molecular weight of 330.78 g/mol. Its IUPAC name is 2-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID90895332
Molecular FormulaC15H8ClFN4S
Molecular Weight330.78 g/mol
Exact Mass330.01
IUPAC Name2-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CC(c1ccnc(Cl)n1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C15H8ClFN4S/c16-15-19-6-5-12(21-15)11(7-18)14-20-13(8-22-14)9-1-3-10(17)4-2-9/h1-6,8,11H
InChIKeyPNYFOIPCPPJQAP-UHFFFAOYSA-N
XLogP4.05
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile (CID 90895332) is 2-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile is N#CC(c1ccnc(Cl)n1)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is PNYFOIPCPPJQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFN4S/c16-15-19-6-5-12(21-15)11(7-18)14-20-13(8-22-14)9-1-3-10(17)4-2-9/h1-6,8,11H.
What are the key properties of 2-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile?
2-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 330.78 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 90895332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).