ethyl (2E,5R)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H33BrN2O4S — CID 126028243

About ethyl (2E,5R)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126028243) has the molecular formula C34H33BrN2O4S and a molecular weight of 645.62 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126028243
• Molecular Formula: C34H33BrN2O4S
• Molecular Weight: 645.62 g/mol
• Exact Mass: 644.13
• IUPAC Name: ethyl (2E,5R)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)ccc3OC(C)C)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C34H33BrN2O4S/c1-6-40-33(39)29-30(23-10-8-7-9-11-23)36-34-37(31(29)24-14-12-22(13-15-24)20(2)3)32(38)28(42-34)19-25-18-26(35)16-17-27(25)41-21(4)5/h7-21,31H,6H2,1-5H3/b28-19+/t31-/m1/s1
• InChIKey: SAWMBNDOKMYLNU-URFJJRPFSA-N
• XLogP: 6.61
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.62
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126028243) is ethyl (2E,5R)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)ccc3OC(C)C)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.

What is the InChIKey of ethyl (2E,5R)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SAWMBNDOKMYLNU-URFJJRPFSA-N. The full InChI is InChI=1S/C34H33BrN2O4S/c1-6-40-33(39)29-30(23-10-8-7-9-11-23)36-34-37(31(29)24-14-12-22(13-15-24)20(2)3)32(38)28(42-34)19-25-18-26(35)16-17-27(25)41-21(4)5/h7-21,31H,6H2,1-5H3/b28-19+/t31-/m1/s1.

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

ethyl (2E,5R)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 645.62 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126028243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).