ethyl (2E,5R)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H23BrN2O4S2 — CID 124602882

About ethyl (2E,5R)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124602882) has the molecular formula C32H23BrN2O4S2 and a molecular weight of 643.58 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124602882
• Molecular Formula: C32H23BrN2O4S2
• Molecular Weight: 643.58 g/mol
• Exact Mass: 642.03
• IUPAC Name: ethyl (2E,5R)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)c(Sc4ccccc4)o3)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C32H23BrN2O4S2/c1-2-38-30(37)26-27(20-12-6-3-7-13-20)34-32-35(28(26)21-14-8-4-9-15-21)29(36)25(41-32)19-22-18-24(33)31(39-22)40-23-16-10-5-11-17-23/h3-19,28H,2H2,1H3/b25-19+/t28-/m1/s1
• InChIKey: OJXAQVXHHZKYQD-PDUUCECCSA-N
• XLogP: 6.44
• TPSA: 73.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.58
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124602882) is ethyl (2E,5R)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)c(Sc4ccccc4)o3)c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is OJXAQVXHHZKYQD-PDUUCECCSA-N. The full InChI is InChI=1S/C32H23BrN2O4S2/c1-2-38-30(37)26-27(20-12-6-3-7-13-20)34-32-35(28(26)21-14-8-4-9-15-21)29(36)25(41-32)19-22-18-24(33)31(39-22)40-23-16-10-5-11-17-23/h3-19,28H,2H2,1H3/b25-19+/t28-/m1/s1.

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

ethyl (2E,5R)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 643.58 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124602882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).