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

C31H27ClN2O6S — CID 5119305

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

2-methylpropyl 2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5119305) has the molecular formula C31H27ClN2O6S and a molecular weight of 591.09 g/mol. Its IUPAC name is 2-methylpropyl 2-[[5-(2-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: 2-methylpropyl 2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5119305
• Molecular Formula: C31H27ClN2O6S
• Molecular Weight: 591.09 g/mol
• Exact Mass: 590.13
• IUPAC Name: 2-methylpropyl 2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc(-c5ccccc5Cl)o4)c(=O)n32)cc1
• InChI: InChI=1S/C31H27ClN2O6S/c1-17(2)16-39-30(37)26-18(3)33-31-34(27(26)19-9-11-20(12-10-19)29(36)38-4)28(35)25(41-31)15-21-13-14-24(40-21)22-7-5-6-8-23(22)32/h5-15,17,27H,16H2,1-4H3
• InChIKey: HHQNFLPRXJPLJX-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 100.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.09
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[5-(2-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 2-methylpropyl 2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5119305) is 2-methylpropyl 2-[[5-(2-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 2-methylpropyl 2-[[5-(2-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 2-methylpropyl 2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc(-c5ccccc5Cl)o4)c(=O)n32)cc1.

What is the InChIKey of 2-methylpropyl 2-[[5-(2-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 HHQNFLPRXJPLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O6S/c1-17(2)16-39-30(37)26-18(3)33-31-34(27(26)19-9-11-20(12-10-19)29(36)38-4)28(35)25(41-31)15-21-13-14-24(40-21)22-7-5-6-8-23(22)32/h5-15,17,27H,16H2,1-4H3.

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

2-methylpropyl 2-[[5-(2-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 591.09 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[[5-(2-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 5119305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).