4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile

C16H11N5OS — CID 1480652

IUPAC4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nccc2-c2cnc3n(c2=O)CCS3)cc1
InChIInChI=1S/C16H11N5OS/c17-9-11-1-3-12(4-2-11)21-14(5-6-19-21)13-10-18-16-20(15(13)22)7-8-23-16/h1-6,10H,7-8H2
InChIKeyLZEJAFSTCOOANR-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.07
Rot. Bonds2

About 4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile

4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile (PubChem CID 1480652) has the molecular formula C16H11N5OS and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile
PubChem CID1480652
Molecular FormulaC16H11N5OS
Molecular Weight321.37 g/mol
Exact Mass321.07
IUPAC Name4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nccc2-c2cnc3n(c2=O)CCS3)cc1
InChIInChI=1S/C16H11N5OS/c17-9-11-1-3-12(4-2-11)21-14(5-6-19-21)13-10-18-16-20(15(13)22)7-8-23-16/h1-6,10H,7-8H2
InChIKeyLZEJAFSTCOOANR-UHFFFAOYSA-N
XLogP2.07
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile (CID 1480652) is 4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile is N#Cc1ccc(-n2nccc2-c2cnc3n(c2=O)CCS3)cc1.
What is the InChIKey of 4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile?
The InChIKey is LZEJAFSTCOOANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5OS/c17-9-11-1-3-12(4-2-11)21-14(5-6-19-21)13-10-18-16-20(15(13)22)7-8-23-16/h1-6,10H,7-8H2.
What are the key properties of 4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile?
4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile has a molecular weight of 321.37 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 1480652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).