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

C29H30N2O8S — CID 4038898

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

2-methoxyethyl 2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4038898) has the molecular formula C29H30N2O8S and a molecular weight of 566.63 g/mol. Its IUPAC name is 2-methoxyethyl 2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]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-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4038898
• Molecular Formula: C29H30N2O8S
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.17
• IUPAC Name: 2-methoxyethyl 2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)COc1cccc(C=c2sc3n(c2=O)C(c2ccccc2OC)C(C(=O)OCCOC)=C(C)N=3)c1
• InChI: InChI=1S/C29H30N2O8S/c1-5-37-24(32)17-39-20-10-8-9-19(15-20)16-23-27(33)31-26(21-11-6-7-12-22(21)36-4)25(18(2)30-29(31)40-23)28(34)38-14-13-35-3/h6-12,15-16,26H,5,13-14,17H2,1-4H3
• InChIKey: TXQFGEHOFSPTNI-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
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-[[3-(2-ethoxy-2-oxoethoxy)phenyl]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-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4038898) is 2-methoxyethyl 2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]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-[[3-(2-ethoxy-2-oxoethoxy)phenyl]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-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)COc1cccc(C=c2sc3n(c2=O)C(c2ccccc2OC)C(C(=O)OCCOC)=C(C)N=3)c1.

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

The InChIKey is TXQFGEHOFSPTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O8S/c1-5-37-24(32)17-39-20-10-8-9-19(15-20)16-23-27(33)31-26(21-11-6-7-12-22(21)36-4)25(18(2)30-29(31)40-23)28(34)38-14-13-35-3/h6-12,15-16,26H,5,13-14,17H2,1-4H3.

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

2-methoxyethyl 2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 566.63 g/mol, XLogP of 2.38, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4038898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).