propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H23ClN2O4S2 — CID 129443272

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

propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443272) has the molecular formula C28H23ClN2O4S2 and a molecular weight of 551.09 g/mol. Its IUPAC name is propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443272
• Molecular Formula: C28H23ClN2O4S2
• Molecular Weight: 551.09 g/mol
• Exact Mass: 550.08
• IUPAC Name: propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(sc(=Cc3ccc(Sc4ccccc4)o3)c2=O)=N1
• InChI: InChI=1S/C28H23ClN2O4S2/c1-16(2)34-27(33)24-17(3)30-28-31(25(24)18-9-11-19(29)12-10-18)26(32)22(37-28)15-20-13-14-23(35-20)36-21-7-5-4-6-8-21/h4-16,25H,1-3H3/t25-/m1/s1
• InChIKey: MGGPWNJITKRKOJ-RUZDIDTESA-N
• XLogP: 5.58
• TPSA: 73.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.09
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443272) is propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(sc(=Cc3ccc(Sc4ccccc4)o3)c2=O)=N1.

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

The InChIKey is MGGPWNJITKRKOJ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H23ClN2O4S2/c1-16(2)34-27(33)24-17(3)30-28-31(25(24)18-9-11-19(29)12-10-18)26(32)22(37-28)15-20-13-14-23(35-20)36-21-7-5-4-6-8-21/h4-16,25H,1-3H3/t25-/m1/s1.

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

propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 551.09 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).