ethyl 5-[4-(dimethylamino)phenyl]-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H35N3O5S — CID 4053228

About ethyl 5-[4-(dimethylamino)phenyl]-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-[4-(dimethylamino)phenyl]-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4053228) has the molecular formula C34H35N3O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is ethyl 5-[4-(dimethylamino)phenyl]-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-(dimethylamino)phenyl]-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4053228
• Molecular Formula: C34H35N3O5S
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.23
• IUPAC Name: ethyl 5-[4-(dimethylamino)phenyl]-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(COc4ccccc4C)c3)c(=O)n2C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C34H35N3O5S/c1-7-41-33(39)30-22(3)35-34-37(31(30)24-13-15-26(16-14-24)36(4)5)32(38)29(43-34)19-23-12-17-28(40-6)25(18-23)20-42-27-11-9-8-10-21(27)2/h8-19,31H,7,20H2,1-6H3
• InChIKey: DXVMSHHNSQLDQP-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(dimethylamino)phenyl]-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-[4-(dimethylamino)phenyl]-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4053228) is ethyl 5-[4-(dimethylamino)phenyl]-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-[4-(dimethylamino)phenyl]-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(COc4ccccc4C)c3)c(=O)n2C1c1ccc(N(C)C)cc1.

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

The InChIKey is DXVMSHHNSQLDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5S/c1-7-41-33(39)30-22(3)35-34-37(31(30)24-13-15-26(16-14-24)36(4)5)32(38)29(43-34)19-23-12-17-28(40-6)25(18-23)20-42-27-11-9-8-10-21(27)2/h8-19,31H,7,20H2,1-6H3.

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

ethyl 5-[4-(dimethylamino)phenyl]-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 597.74 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-(dimethylamino)phenyl]-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4053228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).