ethyl (2Z)-7-methyl-2-[(5-methylthiophen-2-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H20N2O3S2 — CID 71698423

About ethyl (2Z)-7-methyl-2-[(5-methylthiophen-2-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-7-methyl-2-[(5-methylthiophen-2-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 71698423) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is ethyl (2Z)-7-methyl-2-[(5-methylthiophen-2-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-7-methyl-2-[(5-methylthiophen-2-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 71698423
• Molecular Formula: C22H20N2O3S2
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.09
• IUPAC Name: ethyl (2Z)-7-methyl-2-[(5-methylthiophen-2-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)s3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C22H20N2O3S2/c1-4-27-21(26)18-14(3)23-22-24(19(18)15-8-6-5-7-9-15)20(25)17(29-22)12-16-11-10-13(2)28-16/h5-12,19H,4H2,1-3H3/b17-12-
• InChIKey: ZRRITFZIHXPDBB-ATVHPVEESA-N
• XLogP: 3.17
• 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	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-7-methyl-2-[(5-methylthiophen-2-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 71698423) is ethyl (2Z)-7-methyl-2-[(5-methylthiophen-2-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-7-methyl-2-[(5-methylthiophen-2-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)s3)c(=O)n2C1c1ccccc1.

What is the InChIKey of ethyl (2Z)-7-methyl-2-[(5-methylthiophen-2-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ZRRITFZIHXPDBB-ATVHPVEESA-N. The full InChI is InChI=1S/C22H20N2O3S2/c1-4-27-21(26)18-14(3)23-22-24(19(18)15-8-6-5-7-9-15)20(25)17(29-22)12-16-11-10-13(2)28-16/h5-12,19H,4H2,1-3H3/b17-12-.

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

ethyl (2Z)-7-methyl-2-[(5-methylthiophen-2-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-7-methyl-2-[(5-methylthiophen-2-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 71698423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).