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

C29H33N3O5S — CID 124543265

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

ethyl (2Z,5S)-2-[[4-(diethylamino)phenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124543265) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[4-(diethylamino)phenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[4-(diethylamino)phenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124543265
• Molecular Formula: C29H33N3O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.21
• IUPAC Name: ethyl (2Z,5S)-2-[[4-(diethylamino)phenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC
• InChI: InChI=1S/C29H33N3O5S/c1-7-31(8-2)20-12-10-19(11-13-20)16-24-27(33)32-26(22-15-14-21(35-5)17-23(22)36-6)25(28(34)37-9-3)18(4)30-29(32)38-24/h10-17,26H,7-9H2,1-6H3/b24-16-/t26-/m0/s1
• InChIKey: DAQIPXSMDBEFHF-SJJVXOANSA-N
• XLogP: 3.66
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (2Z,5S)-2-[[4-(diethylamino)phenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[4-(diethylamino)phenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124543265) is ethyl (2Z,5S)-2-[[4-(diethylamino)phenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[4-(diethylamino)phenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC.

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

The InChIKey is DAQIPXSMDBEFHF-SJJVXOANSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-7-31(8-2)20-12-10-19(11-13-20)16-24-27(33)32-26(22-15-14-21(35-5)17-23(22)36-6)25(28(34)37-9-3)18(4)30-29(32)38-24/h10-17,26H,7-9H2,1-6H3/b24-16-/t26-/m0/s1.

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

ethyl (2Z,5S)-2-[[4-(diethylamino)phenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 535.67 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[4-(diethylamino)phenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124543265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).