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

C33H33N3O6S — CID 23878630

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

ethyl 2-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23878630) has the molecular formula C33H33N3O6S and a molecular weight of 599.71 g/mol. Its IUPAC name is ethyl 2-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23878630
• Molecular Formula: C33H33N3O6S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.21
• IUPAC Name: ethyl 2-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N4CCOCC4)cc3OC)c(=O)n2C1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C33H33N3O6S/c1-5-42-32(38)28-20(2)34-33-36(30(28)29-24-9-7-6-8-21(24)11-13-25(29)39-3)31(37)27(43-33)18-22-10-12-23(19-26(22)40-4)35-14-16-41-17-15-35/h6-13,18-19,30H,5,14-17H2,1-4H3
• InChIKey: FJABGRNHQREFHV-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 91.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 2-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23878630) is ethyl 2-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N4CCOCC4)cc3OC)c(=O)n2C1c1c(OC)ccc2ccccc12.

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

The InChIKey is FJABGRNHQREFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O6S/c1-5-42-32(38)28-20(2)34-33-36(30(28)29-24-9-7-6-8-21(24)11-13-25(29)39-3)31(37)27(43-33)18-22-10-12-23(19-26(22)40-4)35-14-16-41-17-15-35/h6-13,18-19,30H,5,14-17H2,1-4H3.

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

ethyl 2-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 599.71 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23878630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).