1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone

C22H20N2OS — CID 102102055

IUPAC1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)C1=C(C)N=C2SC=C(c3ccccc3)N2C1c1ccc(C)cc1
InChIInChI=1S/C22H20N2OS/c1-14-9-11-18(12-10-14)21-20(16(3)25)15(2)23-22-24(21)19(13-26-22)17-7-5-4-6-8-17/h4-13,21H,1-3H3
InChIKeyUISLTSCDSIVSEO-UHFFFAOYSA-N
MW360.48 g/mol
LogP5.32
Rot. Bonds3

About 1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone

1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone (PubChem CID 102102055) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone
PubChem CID102102055
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC Name1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)C1=C(C)N=C2SC=C(c3ccccc3)N2C1c1ccc(C)cc1
InChIInChI=1S/C22H20N2OS/c1-14-9-11-18(12-10-14)21-20(16(3)25)15(2)23-22-24(21)19(13-26-22)17-7-5-4-6-8-17/h4-13,21H,1-3H3
InChIKeyUISLTSCDSIVSEO-UHFFFAOYSA-N
XLogP5.32
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone (CID 102102055) is 1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone is CC(=O)C1=C(C)N=C2SC=C(c3ccccc3)N2C1c1ccc(C)cc1.
What is the InChIKey of 1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone?
The InChIKey is UISLTSCDSIVSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS/c1-14-9-11-18(12-10-14)21-20(16(3)25)15(2)23-22-24(21)19(13-26-22)17-7-5-4-6-8-17/h4-13,21H,1-3H3.
What are the key properties of 1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone?
1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone has a molecular weight of 360.48 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 102102055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).