propan-2-yl (2E,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H30BrFN2O5S — CID 126043205

About propan-2-yl (2E,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126043205) has the molecular formula C33H30BrFN2O5S and a molecular weight of 665.58 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126043205
• Molecular Formula: C33H30BrFN2O5S
• Molecular Weight: 665.58 g/mol
• Exact Mass: 664.10
• IUPAC Name: propan-2-yl (2E,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccc(F)cc5)c(Br)c4)c(=O)n32)cc1
• InChI: InChI=1S/C33H30BrFN2O5S/c1-5-40-25-13-9-23(10-14-25)30-29(32(39)42-19(2)3)20(4)36-33-37(30)31(38)28(43-33)17-22-8-15-27(26(34)16-22)41-18-21-6-11-24(35)12-7-21/h6-17,19,30H,5,18H2,1-4H3/b28-17+/t30-/m1/s1
• InChIKey: BJTCMZQNMQCTHS-ITNPZBTBSA-N
• XLogP: 6.07
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.58
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2E,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126043205) is propan-2-yl (2E,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccc(F)cc5)c(Br)c4)c(=O)n32)cc1.

What is the InChIKey of propan-2-yl (2E,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BJTCMZQNMQCTHS-ITNPZBTBSA-N. The full InChI is InChI=1S/C33H30BrFN2O5S/c1-5-40-25-13-9-23(10-14-25)30-29(32(39)42-19(2)3)20(4)36-33-37(30)31(38)28(43-33)17-22-8-15-27(26(34)16-22)41-18-21-6-11-24(35)12-7-21/h6-17,19,30H,5,18H2,1-4H3/b28-17+/t30-/m1/s1.

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

propan-2-yl (2E,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 665.58 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126043205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).