propan-2-yl 7-methyl-3-oxo-5-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H20N2O3S2 — CID 3316374

About propan-2-yl 7-methyl-3-oxo-5-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 7-methyl-3-oxo-5-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3316374) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is propan-2-yl 7-methyl-3-oxo-5-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-methyl-3-oxo-5-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3316374
• Molecular Formula: C22H20N2O3S2
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.09
• IUPAC Name: propan-2-yl 7-methyl-3-oxo-5-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccccc2)n2c(sc(=Cc3cccs3)c2=O)=N1
• InChI: InChI=1S/C22H20N2O3S2/c1-13(2)27-21(26)18-14(3)23-22-24(19(18)15-8-5-4-6-9-15)20(25)17(29-22)12-16-10-7-11-28-16/h4-13,19H,1-3H3
• InChIKey: YTAGHXZRPKQFIE-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 60.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-methyl-3-oxo-5-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 7-methyl-3-oxo-5-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3316374) is propan-2-yl 7-methyl-3-oxo-5-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 7-methyl-3-oxo-5-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 7-methyl-3-oxo-5-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2)n2c(sc(=Cc3cccs3)c2=O)=N1.

What is the InChIKey of propan-2-yl 7-methyl-3-oxo-5-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YTAGHXZRPKQFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c1-13(2)27-21(26)18-14(3)23-22-24(19(18)15-8-5-4-6-9-15)20(25)17(29-22)12-16-10-7-11-28-16/h4-13,19H,1-3H3.

What are the key properties of propan-2-yl 7-methyl-3-oxo-5-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl 7-methyl-3-oxo-5-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-methyl-3-oxo-5-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3316374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).