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

C31H28N2O4S — CID 2861148

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

ethyl 7-methyl-5-(4-methylphenyl)-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2861148) has the molecular formula C31H28N2O4S and a molecular weight of 524.64 g/mol. Its IUPAC name is ethyl 7-methyl-5-(4-methylphenyl)-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-5-(4-methylphenyl)-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2861148
• Molecular Formula: C31H28N2O4S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.18
• IUPAC Name: ethyl 7-methyl-5-(4-methylphenyl)-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OCc4ccccc4)c3)c(=O)n2C1c1ccc(C)cc1
• InChI: InChI=1S/C31H28N2O4S/c1-4-36-30(35)27-21(3)32-31-33(28(27)24-15-13-20(2)14-16-24)29(34)26(38-31)18-23-11-8-12-25(17-23)37-19-22-9-6-5-7-10-22/h5-18,28H,4,19H2,1-3H3
• InChIKey: ANLWMGAEGSINHW-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 7-methyl-5-(4-methylphenyl)-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2861148) is ethyl 7-methyl-5-(4-methylphenyl)-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-methyl-5-(4-methylphenyl)-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OCc4ccccc4)c3)c(=O)n2C1c1ccc(C)cc1.

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

The InChIKey is ANLWMGAEGSINHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4S/c1-4-36-30(35)27-21(3)32-31-33(28(27)24-15-13-20(2)14-16-24)29(34)26(38-31)18-23-11-8-12-25(17-23)37-19-22-9-6-5-7-10-22/h5-18,28H,4,19H2,1-3H3.

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

ethyl 7-methyl-5-(4-methylphenyl)-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 524.64 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-5-(4-methylphenyl)-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2861148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).