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

C29H25BrN2O6S2 — CID 124602937

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

ethyl (2E,5S)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124602937) has the molecular formula C29H25BrN2O6S2 and a molecular weight of 641.57 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124602937
• Molecular Formula: C29H25BrN2O6S2
• Molecular Weight: 641.57 g/mol
• Exact Mass: 640.03
• IUPAC Name: ethyl (2E,5S)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Sc4ccccc4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC
• InChI: InChI=1S/C29H25BrN2O6S2/c1-5-37-27(34)24-16(2)31-29-32(25(24)20-12-11-17(35-3)14-22(20)36-4)26(33)23(40-29)15-18-13-21(30)28(38-18)39-19-9-7-6-8-10-19/h6-15,25H,5H2,1-4H3/b23-15+/t25-/m0/s1
• InChIKey: MKOHSYVMPGQWAK-XXMKCSCWSA-N
• XLogP: 5.32
• TPSA: 92.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124602937) is ethyl (2E,5S)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Sc4ccccc4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC.

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

The InChIKey is MKOHSYVMPGQWAK-XXMKCSCWSA-N. The full InChI is InChI=1S/C29H25BrN2O6S2/c1-5-37-27(34)24-16(2)31-29-32(25(24)20-12-11-17(35-3)14-22(20)36-4)26(33)23(40-29)15-18-13-21(30)28(38-18)39-19-9-7-6-8-10-19/h6-15,25H,5H2,1-4H3/b23-15+/t25-/m0/s1.

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

ethyl (2E,5S)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 641.57 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124602937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).