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

C33H32FN3O5S — CID 3597262

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

ethyl 5-[4-(dimethylamino)phenyl]-2-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3597262) has the molecular formula C33H32FN3O5S and a molecular weight of 601.70 g/mol. Its IUPAC name is ethyl 5-[4-(dimethylamino)phenyl]-2-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]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-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3597262
• Molecular Formula: C33H32FN3O5S
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.20
• IUPAC Name: ethyl 5-[4-(dimethylamino)phenyl]-2-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3OCc3ccccc3F)c(=O)n2C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C33H32FN3O5S/c1-6-41-32(39)28-20(2)35-33-37(29(28)21-14-16-24(17-15-21)36(3)4)31(38)27(43-33)18-22-11-9-13-26(40-5)30(22)42-19-23-10-7-8-12-25(23)34/h7-18,29H,6,19H2,1-5H3
• InChIKey: RHLMXAPEHTXANM-UHFFFAOYSA-N
• XLogP: 4.59
• 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	601.70
LogP ≤ 5	4.59
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-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]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-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3597262) is ethyl 5-[4-(dimethylamino)phenyl]-2-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]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-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]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-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3OCc3ccccc3F)c(=O)n2C1c1ccc(N(C)C)cc1.

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

The InChIKey is RHLMXAPEHTXANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O5S/c1-6-41-32(39)28-20(2)35-33-37(29(28)21-14-16-24(17-15-21)36(3)4)31(38)27(43-33)18-22-11-9-13-26(40-5)30(22)42-19-23-10-7-8-12-25(23)34/h7-18,29H,6,19H2,1-5H3.

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

ethyl 5-[4-(dimethylamino)phenyl]-2-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 601.70 g/mol, XLogP of 4.59, 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-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3597262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).