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

C28H24N2O4S2 — CID 126089768

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

ethyl (2E,5S)-7-methyl-5-(4-methylphenyl)-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126089768) has the molecular formula C28H24N2O4S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is ethyl (2E,5S)-7-methyl-5-(4-methylphenyl)-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-7-methyl-5-(4-methylphenyl)-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126089768
• Molecular Formula: C28H24N2O4S2
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.12
• IUPAC Name: ethyl (2E,5S)-7-methyl-5-(4-methylphenyl)-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ccccc4)o3)c(=O)n2[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C28H24N2O4S2/c1-4-33-27(32)24-18(3)29-28-30(25(24)19-12-10-17(2)11-13-19)26(31)22(36-28)16-20-14-15-23(34-20)35-21-8-6-5-7-9-21/h5-16,25H,4H2,1-3H3/b22-16+/t25-/m0/s1
• InChIKey: OHMULDHRSLXAHM-YHHBSCGTSA-N
• XLogP: 4.85
• TPSA: 73.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-7-methyl-5-(4-methylphenyl)-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126089768) is ethyl (2E,5S)-7-methyl-5-(4-methylphenyl)-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-7-methyl-5-(4-methylphenyl)-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ccccc4)o3)c(=O)n2[C@H]1c1ccc(C)cc1.

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

The InChIKey is OHMULDHRSLXAHM-YHHBSCGTSA-N. The full InChI is InChI=1S/C28H24N2O4S2/c1-4-33-27(32)24-18(3)29-28-30(25(24)19-12-10-17(2)11-13-19)26(31)22(36-28)16-20-14-15-23(34-20)35-21-8-6-5-7-9-21/h5-16,25H,4H2,1-3H3/b22-16+/t25-/m0/s1.

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

ethyl (2E,5S)-7-methyl-5-(4-methylphenyl)-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-7-methyl-5-(4-methylphenyl)-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126089768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).