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

C34H35N3O5S — CID 129443962

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

ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443962) has the molecular formula C34H35N3O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443962
• Molecular Formula: C34H35N3O5S
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.23
• IUPAC Name: ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C34H35N3O5S/c1-6-40-28-19-24(13-18-27(28)42-21-23-11-9-8-10-12-23)20-29-32(38)37-31(25-14-16-26(17-15-25)36(4)5)30(33(39)41-7-2)22(3)35-34(37)43-29/h8-20,31H,6-7,21H2,1-5H3/t31-/m0/s1
• InChIKey: QMVGEBXYPREQRE-HKBQPEDESA-N
• XLogP: 4.84
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443962) is ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1.

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

The InChIKey is QMVGEBXYPREQRE-HKBQPEDESA-N. The full InChI is InChI=1S/C34H35N3O5S/c1-6-40-28-19-24(13-18-27(28)42-21-23-11-9-8-10-12-23)20-29-32(38)37-31(25-14-16-26(17-15-25)36(4)5)30(33(39)41-7-2)22(3)35-34(37)43-29/h8-20,31H,6-7,21H2,1-5H3/t31-/m0/s1.

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

ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-ethoxy-4-phenylmethoxyphenyl)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 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).