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

C30H25BrN2O4S — CID 126044894

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

methyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126044894) has the molecular formula C30H25BrN2O4S and a molecular weight of 589.51 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126044894
• Molecular Formula: C30H25BrN2O4S
• Molecular Weight: 589.51 g/mol
• Exact Mass: 588.07
• IUPAC Name: methyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]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(OCc4ccc(Br)cc4)cc3)c2=O)=N1
• InChI: InChI=1S/C30H25BrN2O4S/c1-3-24-26(29(35)36-2)27(21-7-5-4-6-8-21)33-28(34)25(38-30(33)32-24)17-19-11-15-23(16-12-19)37-18-20-9-13-22(31)14-10-20/h4-17,27H,3,18H2,1-2H3/b25-17-/t27-/m1/s1
• InChIKey: PADFDOUZHHNUAL-DBXPASCUSA-N
• XLogP: 5.14
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.51
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126044894) is methyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]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 (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]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(OCc4ccc(Br)cc4)cc3)c2=O)=N1.

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

The InChIKey is PADFDOUZHHNUAL-DBXPASCUSA-N. The full InChI is InChI=1S/C30H25BrN2O4S/c1-3-24-26(29(35)36-2)27(21-7-5-4-6-8-21)33-28(34)25(38-30(33)32-24)17-19-11-15-23(16-12-19)37-18-20-9-13-22(31)14-10-20/h4-17,27H,3,18H2,1-2H3/b25-17-/t27-/m1/s1.

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

methyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 589.51 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126044894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).