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

C29H26N2O5S2 — CID 3700052

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

2-methoxyethyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3700052) has the molecular formula C29H26N2O5S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-methoxyethyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3700052
• Molecular Formula: C29H26N2O5S2
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.13
• IUPAC Name: 2-methoxyethyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4ccccc4)cc3)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C29H26N2O5S2/c1-19-25(28(33)35-15-14-34-2)26(23-9-6-16-37-23)31-27(32)24(38-29(31)30-19)17-20-10-12-22(13-11-20)36-18-21-7-4-3-5-8-21/h3-13,16-17,26H,14-15,18H2,1-2H3
• InChIKey: HTBMDLZWIQCVSQ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3700052) is 2-methoxyethyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4ccccc4)cc3)c(=O)n2C1c1cccs1.

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

The InChIKey is HTBMDLZWIQCVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5S2/c1-19-25(28(33)35-15-14-34-2)26(23-9-6-16-37-23)31-27(32)24(38-29(31)30-19)17-20-10-12-22(13-11-20)36-18-21-7-4-3-5-8-21/h3-13,16-17,26H,14-15,18H2,1-2H3.

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

2-methoxyethyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 546.67 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3700052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).