2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H29N3O8S — CID 3639338

About 2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3639338) has the molecular formula C28H29N3O8S and a molecular weight of 567.62 g/mol. Its IUPAC name is 2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3639338
• Molecular Formula: C28H29N3O8S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.17
• IUPAC Name: 2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(N)=O)c(OC)c3)c(=O)n2C1c1ccccc1OC
• InChI: InChI=1S/C28H29N3O8S/c1-16-24(27(34)38-12-11-35-2)25(18-7-5-6-8-19(18)36-3)31-26(33)22(40-28(31)30-16)14-17-9-10-20(21(13-17)37-4)39-15-23(29)32/h5-10,13-14,25H,11-12,15H2,1-4H3,(H2,29,32)
• InChIKey: VSCNHDZZZDRGMK-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 140.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3639338) is 2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(N)=O)c(OC)c3)c(=O)n2C1c1ccccc1OC.

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

The InChIKey is VSCNHDZZZDRGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O8S/c1-16-24(27(34)38-12-11-35-2)25(18-7-5-6-8-19(18)36-3)31-26(33)22(40-28(31)30-16)14-17-9-10-20(21(13-17)37-4)39-15-23(29)32/h5-10,13-14,25H,11-12,15H2,1-4H3,(H2,29,32).

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

2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 567.62 g/mol, XLogP of 1.31, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3639338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).