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

C30H23ClN2O6S — CID 5119484

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

prop-2-enyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5119484) has the molecular formula C30H23ClN2O6S and a molecular weight of 575.04 g/mol. Its IUPAC name is prop-2-enyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5119484
• Molecular Formula: C30H23ClN2O6S
• Molecular Weight: 575.04 g/mol
• Exact Mass: 574.10
• IUPAC Name: prop-2-enyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2C1c1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C30H23ClN2O6S/c1-4-15-38-29(36)25-17(2)32-30-33(26(25)19-5-7-20(8-6-19)28(35)37-3)27(34)24(40-30)16-22-13-14-23(39-22)18-9-11-21(31)12-10-18/h4-14,16,26H,1,15H2,2-3H3
• InChIKey: LXEFFWVNKQDZGR-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 100.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.04
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5119484) is prop-2-enyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2C1c1ccc(C(=O)OC)cc1.

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

The InChIKey is LXEFFWVNKQDZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O6S/c1-4-15-38-29(36)25-17(2)32-30-33(26(25)19-5-7-20(8-6-19)28(35)37-3)27(34)24(40-30)16-22-13-14-23(39-22)18-9-11-21(31)12-10-18/h4-14,16,26H,1,15H2,2-3H3.

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

prop-2-enyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.04 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5119484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).