ethyl (2E,5R)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H33N3O7S — CID 126065794

About ethyl (2E,5R)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126065794) has the molecular formula C30H33N3O7S and a molecular weight of 579.68 g/mol. Its IUPAC name is ethyl (2E,5R)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126065794
• Molecular Formula: C30H33N3O7S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.20
• IUPAC Name: ethyl (2E,5R)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C30H33N3O7S/c1-6-40-29(35)25-18(2)31-30-33(26(25)20-16-22(36-3)27(38-5)23(17-20)37-4)28(34)24(41-30)15-19-7-9-21(10-8-19)32-11-13-39-14-12-32/h7-10,15-17,26H,6,11-14H2,1-5H3/b24-15+/t26-/m1/s1
• InChIKey: MXJQFWXHBBONDI-KMBIYUNPSA-N
• XLogP: 2.66
• TPSA: 100.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126065794) is ethyl (2E,5R)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of ethyl (2E,5R)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MXJQFWXHBBONDI-KMBIYUNPSA-N. The full InChI is InChI=1S/C30H33N3O7S/c1-6-40-29(35)25-18(2)31-30-33(26(25)20-16-22(36-3)27(38-5)23(17-20)37-4)28(34)24(41-30)15-19-7-9-21(10-8-19)32-11-13-39-14-12-32/h7-10,15-17,26H,6,11-14H2,1-5H3/b24-15+/t26-/m1/s1.

What are the key properties of ethyl (2E,5R)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 579.68 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126065794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).