benzyl (2E,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H22N2O5S2 — CID 98146372

About benzyl (2E,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (2E,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98146372) has the molecular formula C28H22N2O5S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is benzyl (2E,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (2E,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98146372
• Molecular Formula: C28H22N2O5S2
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.10
• IUPAC Name: benzyl (2E,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC(=O)Oc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCc2ccccc2)=C(C)N=3)cc1
• InChI: InChI=1S/C28H22N2O5S2/c1-17-24(27(33)34-16-20-7-4-3-5-8-20)25(22-9-6-14-36-22)30-26(32)23(37-28(30)29-17)15-19-10-12-21(13-11-19)35-18(2)31/h3-15,25H,16H2,1-2H3/b23-15+/t25-/m0/s1
• InChIKey: LLHIQSRDJQZXOD-XXMKCSCWSA-N
• XLogP: 3.97
• TPSA: 86.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (2E,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98146372) is benzyl (2E,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl (2E,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC(=O)Oc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCc2ccccc2)=C(C)N=3)cc1.

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

The InChIKey is LLHIQSRDJQZXOD-XXMKCSCWSA-N. The full InChI is InChI=1S/C28H22N2O5S2/c1-17-24(27(33)34-16-20-7-4-3-5-8-20)25(22-9-6-14-36-22)30-26(32)23(37-28(30)29-17)15-19-10-12-21(13-11-19)35-18(2)31/h3-15,25H,16H2,1-2H3/b23-15+/t25-/m0/s1.

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

benzyl (2E,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2E,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98146372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).