2-methoxyethyl (2E,5R)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H39N3O8S — CID 126022463

About 2-methoxyethyl (2E,5R)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl (2E,5R)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126022463) has the molecular formula C37H39N3O8S and a molecular weight of 685.80 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5R)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2E,5R)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126022463
• Molecular Formula: C37H39N3O8S
• Molecular Weight: 685.80 g/mol
• Exact Mass: 685.25
• IUPAC Name: 2-methoxyethyl (2E,5R)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCCOC)=C(C)N=3)ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C37H39N3O8S/c1-6-45-30-20-25(16-17-29(30)47-22-32(41)39-26-12-8-7-9-13-26)21-31-35(42)40-34(27-14-10-11-15-28(27)48-23(2)3)33(24(4)38-37(40)49-31)36(43)46-19-18-44-5/h7-17,20-21,23,34H,6,18-19,22H2,1-5H3,(H,39,41)/b31-21-/t34-/m1/s1
• InChIKey: PEWWTSZGIOOMPH-FUAQWRKOSA-N
• XLogP: 4.63
• TPSA: 126.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.80
LogP ≤ 5	4.63
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 (2E,5R)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (2E,5R)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126022463) is 2-methoxyethyl (2E,5R)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl (2E,5R)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl (2E,5R)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCCOC)=C(C)N=3)ccc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-methoxyethyl (2E,5R)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PEWWTSZGIOOMPH-FUAQWRKOSA-N. The full InChI is InChI=1S/C37H39N3O8S/c1-6-45-30-20-25(16-17-29(30)47-22-32(41)39-26-12-8-7-9-13-26)21-31-35(42)40-34(27-14-10-11-15-28(27)48-23(2)3)33(24(4)38-37(40)49-31)36(43)46-19-18-44-5/h7-17,20-21,23,34H,6,18-19,22H2,1-5H3,(H,39,41)/b31-21-/t34-/m1/s1.

What are the key properties of 2-methoxyethyl (2E,5R)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl (2E,5R)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 685.80 g/mol, XLogP of 4.63, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5R)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126022463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).