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

C30H26N2O5S — CID 98143551

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

methyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98143551) has the molecular formula C30H26N2O5S and a molecular weight of 526.61 g/mol. Its IUPAC name is methyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98143551
• Molecular Formula: C30H26N2O5S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.16
• IUPAC Name: methyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C30H26N2O5S/c1-19-26(29(34)36-3)27(22-11-15-23(35-2)16-12-22)32-28(33)25(38-30(32)31-19)17-20-9-13-24(14-10-20)37-18-21-7-5-4-6-8-21/h4-17,27H,18H2,1-3H3/b25-17+/t27-/m0/s1
• InChIKey: WNMUNOIOUMYSCH-CSJROMOCSA-N
• XLogP: 4.00
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98143551) is methyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is WNMUNOIOUMYSCH-CSJROMOCSA-N. The full InChI is InChI=1S/C30H26N2O5S/c1-19-26(29(34)36-3)27(22-11-15-23(35-2)16-12-22)32-28(33)25(38-30(32)31-19)17-20-9-13-24(14-10-20)37-18-21-7-5-4-6-8-21/h4-17,27H,18H2,1-3H3/b25-17+/t27-/m0/s1.

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

methyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 526.61 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98143551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).