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

C15H8Cl2N4S — CID 90927631

IUPAC2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile
SMILESN#CC(c1ccnc(Cl)n1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C15H8Cl2N4S/c16-10-3-1-9(2-4-10)13-8-22-14(20-13)11(7-18)12-5-6-19-15(17)21-12/h1-6,8,11H
InChIKeyUBMROTXPBOFMRG-UHFFFAOYSA-N
MW347.23 g/mol
LogP4.56
Rot. Bonds3

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

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile (PubChem CID 90927631) has the molecular formula C15H8Cl2N4S and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile
PubChem CID90927631
Molecular FormulaC15H8Cl2N4S
Molecular Weight347.23 g/mol
Exact Mass345.98
IUPAC Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile
SMILESN#CC(c1ccnc(Cl)n1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C15H8Cl2N4S/c16-10-3-1-9(2-4-10)13-8-22-14(20-13)11(7-18)12-5-6-19-15(17)21-12/h1-6,8,11H
InChIKeyUBMROTXPBOFMRG-UHFFFAOYSA-N
XLogP4.56
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile
CID 90994722
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 177341578
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile
CID 58882164
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile
CID 71250683
4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile
CID 91572365
2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
CID 90941252
2-(2-chloropyrimidin-4-yl)-2-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
CID 90317115
4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile
CID 91534143
4-(4-chlorophenyl)-1,3-thiazole-2-carbonitrile
CID 75465441
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile
CID 116967451
2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
CID 90907778
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 91095028

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile (CID 90927631) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile is N#CC(c1ccnc(Cl)n1)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile?
The InChIKey is UBMROTXPBOFMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N4S/c16-10-3-1-9(2-4-10)13-8-22-14(20-13)11(7-18)12-5-6-19-15(17)21-12/h1-6,8,11H.
What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile?
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile has a molecular weight of 347.23 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile is sourced from PubChem (CID 90927631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).