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

C29H26N2O5S2 — CID 129441901

About propan-2-yl (5R)-5-(4-methoxyphenyl)-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-methoxyphenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441901) has the molecular formula C29H26N2O5S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is propan-2-yl (5R)-5-(4-methoxyphenyl)-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-methoxyphenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129441901
• Molecular Formula: C29H26N2O5S2
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.13
• IUPAC Name: propan-2-yl (5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Sc5ccccc5)o4)c(=O)n32)cc1
• InChI: InChI=1S/C29H26N2O5S2/c1-17(2)35-28(33)25-18(3)30-29-31(26(25)19-10-12-20(34-4)13-11-19)27(32)23(38-29)16-21-14-15-24(36-21)37-22-8-6-5-7-9-22/h5-17,26H,1-4H3/t26-/m1/s1
• InChIKey: CNIAFOCSAQPNKX-AREMUKBSSA-N
• XLogP: 4.94
• TPSA: 83.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5R)-5-(4-methoxyphenyl)-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-methoxyphenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441901) is propan-2-yl (5R)-5-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Sc5ccccc5)o4)c(=O)n32)cc1.

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

The InChIKey is CNIAFOCSAQPNKX-AREMUKBSSA-N. The full InChI is InChI=1S/C29H26N2O5S2/c1-17(2)35-28(33)25-18(3)30-29-31(26(25)19-10-12-20(34-4)13-11-19)27(32)23(38-29)16-21-14-15-24(36-21)37-22-8-6-5-7-9-22/h5-17,26H,1-4H3/t26-/m1/s1.

What are the key properties of propan-2-yl (5R)-5-(4-methoxyphenyl)-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-methoxyphenyl)-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 546.67 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R)-5-(4-methoxyphenyl)-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 129441901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).