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

C32H24N2O4S2 — CID 6381284

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

phenyl (2E)-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6381284) has the molecular formula C32H24N2O4S2 and a molecular weight of 564.69 g/mol. Its IUPAC name is phenyl (2E)-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: phenyl (2E)-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6381284
• Molecular Formula: C32H24N2O4S2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.12
• IUPAC Name: phenyl (2E)-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)Oc2ccccc2)C(c2ccccc2)n2c(s/c(=C/c3ccc(Sc4ccc(C)cc4)o3)c2=O)=N1
• InChI: InChI=1S/C32H24N2O4S2/c1-20-13-16-25(17-14-20)39-27-18-15-24(37-27)19-26-30(35)34-29(22-9-5-3-6-10-22)28(21(2)33-32(34)40-26)31(36)38-23-11-7-4-8-12-23/h3-19,29H,1-2H3/b26-19+
• InChIKey: HOJDIUGBUAZHLW-LGUFXXKBSA-N
• XLogP: 5.89
• TPSA: 73.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of phenyl (2E)-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6381284) is phenyl (2E)-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for phenyl (2E)-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)Oc2ccccc2)C(c2ccccc2)n2c(s/c(=C/c3ccc(Sc4ccc(C)cc4)o3)c2=O)=N1.

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

The InChIKey is HOJDIUGBUAZHLW-LGUFXXKBSA-N. The full InChI is InChI=1S/C32H24N2O4S2/c1-20-13-16-25(17-14-20)39-27-18-15-24(37-27)19-26-30(35)34-29(22-9-5-3-6-10-22)28(21(2)33-32(34)40-26)31(36)38-23-11-7-4-8-12-23/h3-19,29H,1-2H3/b26-19+.

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

phenyl (2E)-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 564.69 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl (2E)-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6381284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).