ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H25ClN2O7S — CID 5056130

About ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5056130) has the molecular formula C30H25ClN2O7S and a molecular weight of 593.06 g/mol. Its IUPAC name is ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5056130
• Molecular Formula: C30H25ClN2O7S
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.11
• IUPAC Name: ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C30H25ClN2O7S/c1-5-38-29(36)26-16(2)32-30-33(27(26)19-8-12-23(39-17(3)34)24(14-19)37-4)28(35)25(41-30)15-21-11-13-22(40-21)18-6-9-20(31)10-7-18/h6-15,27H,5H2,1-4H3
• InChIKey: SMPKBDMCYXZAQB-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 109.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5056130) is ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

What is the InChIKey of ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SMPKBDMCYXZAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O7S/c1-5-38-29(36)26-16(2)32-30-33(27(26)19-8-12-23(39-17(3)34)24(14-19)37-4)28(35)25(41-30)15-21-11-13-22(40-21)18-6-9-20(31)10-7-18/h6-15,27H,5H2,1-4H3.

What are the key properties of ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 593.06 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5056130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).