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

C28H30N2O5S — CID 4659782

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

methyl 2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4659782) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is methyl 2-[(3-ethoxy-4-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 2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4659782
• Molecular Formula: C28H30N2O5S
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.19
• IUPAC Name: methyl 2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C=c2sc3n(c2=O)C(c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)ccc1OC
• InChI: InChI=1S/C28H30N2O5S/c1-7-35-22-14-18(8-13-21(22)33-5)15-23-26(31)30-25(20-11-9-19(10-12-20)16(2)3)24(27(32)34-6)17(4)29-28(30)36-23/h8-16,25H,7H2,1-6H3
• InChIKey: MABXFNWLAOCHEG-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethoxy-4-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 2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4659782) is methyl 2-[(3-ethoxy-4-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 2-[(3-ethoxy-4-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 2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(C=c2sc3n(c2=O)C(c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)ccc1OC.

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

The InChIKey is MABXFNWLAOCHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-7-35-22-14-18(8-13-21(22)33-5)15-23-26(31)30-25(20-11-9-19(10-12-20)16(2)3)24(27(32)34-6)17(4)29-28(30)36-23/h8-16,25H,7H2,1-6H3.

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

methyl 2-[(3-ethoxy-4-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 506.62 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3-ethoxy-4-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 4659782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).