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

C34H34ClN3O4S — CID 126037339

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

methyl (2E,5R)-2-[[2-[(4-chlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126037339) has the molecular formula C34H34ClN3O4S and a molecular weight of 616.18 g/mol. Its IUPAC name is methyl (2E,5R)-2-[[2-[(4-chlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-2-[[2-[(4-chlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126037339
• Molecular Formula: C34H34ClN3O4S
• Molecular Weight: 616.18 g/mol
• Exact Mass: 615.20
• IUPAC Name: methyl (2E,5R)-2-[[2-[(4-chlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(N(CC)CC)cc3OCc3ccc(Cl)cc3)c2=O)=N1
• InChI: InChI=1S/C34H34ClN3O4S/c1-5-27-30(33(40)41-4)31(23-11-9-8-10-12-23)38-32(39)29(43-34(38)36-27)19-24-15-18-26(37(6-2)7-3)20-28(24)42-21-22-13-16-25(35)17-14-22/h8-20,31H,5-7,21H2,1-4H3/b29-19+/t31-/m1/s1
• InChIKey: ILKLPTMLRBOARM-ASUJOLEISA-N
• XLogP: 5.88
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.18
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5R)-2-[[2-[(4-chlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126037339) is methyl (2E,5R)-2-[[2-[(4-chlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-2-[[2-[(4-chlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(N(CC)CC)cc3OCc3ccc(Cl)cc3)c2=O)=N1.

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

The InChIKey is ILKLPTMLRBOARM-ASUJOLEISA-N. The full InChI is InChI=1S/C34H34ClN3O4S/c1-5-27-30(33(40)41-4)31(23-11-9-8-10-12-23)38-32(39)29(43-34(38)36-27)19-24-15-18-26(37(6-2)7-3)20-28(24)42-21-22-13-16-25(35)17-14-22/h8-20,31H,5-7,21H2,1-4H3/b29-19+/t31-/m1/s1.

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

methyl (2E,5R)-2-[[2-[(4-chlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 616.18 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-2-[[2-[(4-chlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126037339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).