ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C21H19N3O3S2 — CID 19590059

About ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 19590059) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 19590059
• Molecular Formula: C21H19N3O3S2
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.09
• IUPAC Name: ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-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/c3scnc3C)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C21H19N3O3S2/c1-4-27-20(26)17-13(3)23-21-24(18(17)14-8-6-5-7-9-14)19(25)16(29-21)10-15-12(2)22-11-28-15/h5-11,18H,4H2,1-3H3/b16-10+
• InChIKey: JBMBMDODNYFJFY-MHWRWJLKSA-N
• XLogP: 2.56
• TPSA: 73.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 19590059) is ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-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/c3scnc3C)c(=O)n2C1c1ccccc1.

What is the InChIKey of ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JBMBMDODNYFJFY-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-4-27-20(26)17-13(3)23-21-24(18(17)14-8-6-5-7-9-14)19(25)16(29-21)10-15-12(2)22-11-28-15/h5-11,18H,4H2,1-3H3/b16-10+.

What are the key properties of ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 425.54 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 19590059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).