ethyl 2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H22N2O4S2 — CID 3645709

About ethyl 2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3645709) has the molecular formula C27H22N2O4S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is ethyl 2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3645709
• Molecular Formula: C27H22N2O4S2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.10
• IUPAC Name: ethyl 2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccccc3OC)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C27H22N2O4S2/c1-3-33-26(31)22-23(17-10-5-4-6-11-17)28-27-29(24(22)20-14-9-15-34-20)25(30)21(35-27)16-18-12-7-8-13-19(18)32-2/h4-16,24H,3H2,1-2H3
• InChIKey: CCWROZXMXRSXEK-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3645709) is ethyl 2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccccc3OC)c(=O)n2C1c1cccs1.

What is the InChIKey of ethyl 2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CCWROZXMXRSXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S2/c1-3-33-26(31)22-23(17-10-5-4-6-11-17)28-27-29(24(22)20-14-9-15-34-20)25(30)21(35-27)16-18-12-7-8-13-19(18)32-2/h4-16,24H,3H2,1-2H3.

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

ethyl 2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 502.62 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3645709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).