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

C32H29BrN2O5S — CID 126041630

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

methyl (2Z,5R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126041630) has the molecular formula C32H29BrN2O5S and a molecular weight of 633.56 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)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-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126041630
• Molecular Formula: C32H29BrN2O5S
• Molecular Weight: 633.56 g/mol
• Exact Mass: 632.10
• IUPAC Name: methyl (2Z,5R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)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\c3cc(Br)c(OCc4cccc(C)c4)c(OC)c3)c2=O)=N1
• InChI: InChI=1S/C32H29BrN2O5S/c1-5-24-27(31(37)39-4)28(22-12-7-6-8-13-22)35-30(36)26(41-32(35)34-24)17-21-15-23(33)29(25(16-21)38-3)40-18-20-11-9-10-19(2)14-20/h6-17,28H,5,18H2,1-4H3/b26-17-/t28-/m1/s1
• InChIKey: JFDFYFGFLUTZIU-YNMQQHPQSA-N
• XLogP: 5.46
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.56
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)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-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126041630) is methyl (2Z,5R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)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-[[3-bromo-5-methoxy-4-[(3-methylphenyl)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-[[3-bromo-5-methoxy-4-[(3-methylphenyl)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\c3cc(Br)c(OCc4cccc(C)c4)c(OC)c3)c2=O)=N1.

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

The InChIKey is JFDFYFGFLUTZIU-YNMQQHPQSA-N. The full InChI is InChI=1S/C32H29BrN2O5S/c1-5-24-27(31(37)39-4)28(22-12-7-6-8-13-22)35-30(36)26(41-32(35)34-24)17-21-15-23(33)29(25(16-21)38-3)40-18-20-11-9-10-19(2)14-20/h6-17,28H,5,18H2,1-4H3/b26-17-/t28-/m1/s1.

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

methyl (2Z,5R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 633.56 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126041630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).