methyl (2E)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H27N3O5S — CID 11838834

About methyl (2E)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 11838834) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is methyl (2E)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 11838834
• Molecular Formula: C28H27N3O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.17
• IUPAC Name: methyl (2E)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H27N3O5S/c1-16(2)19-7-9-20(10-8-19)25-24(27(33)35-5)17(3)30-28-31(25)26(32)23(37-28)15-18-6-11-21(36-13-12-29)22(14-18)34-4/h6-11,14-16,25H,13H2,1-5H3/b23-15+
• InChIKey: JTPVDMVNAOFKNC-HZHRSRAPSA-N
• XLogP: 3.44
• TPSA: 102.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 11838834) is methyl (2E)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2E)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2E)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2C1c1ccc(C(C)C)cc1.

What is the InChIKey of methyl (2E)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JTPVDMVNAOFKNC-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-16(2)19-7-9-20(10-8-19)25-24(27(33)35-5)17(3)30-28-31(25)26(32)23(37-28)15-18-6-11-21(36-13-12-29)22(14-18)34-4/h6-11,14-16,25H,13H2,1-5H3/b23-15+.

What are the key properties of methyl (2E)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2E)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 517.61 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 11838834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).