2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H27N3O8S — CID 3276104

About 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3276104) has the molecular formula C28H27N3O8S and a molecular weight of 565.60 g/mol. Its IUPAC name is 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3276104
• Molecular Formula: C28H27N3O8S
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.15
• IUPAC Name: 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc([N+](=O)[O-])cc4)c(=O)n32)ccc1OC(C)=O
• InChI: InChI=1S/C28H27N3O8S/c1-15(2)14-38-27(34)24-16(3)29-28-30(25(24)19-8-11-21(39-17(4)32)22(13-19)37-5)26(33)23(40-28)12-18-6-9-20(10-7-18)31(35)36/h6-13,15,25H,14H2,1-5H3
• InChIKey: UJUOVZVNZNSBQN-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 139.33 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3276104) is 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc([N+](=O)[O-])cc4)c(=O)n32)ccc1OC(C)=O.

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

The InChIKey is UJUOVZVNZNSBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O8S/c1-15(2)14-38-27(34)24-16(3)29-28-30(25(24)19-8-11-21(39-17(4)32)22(13-19)37-5)26(33)23(40-28)12-18-6-9-20(10-7-18)31(35)36/h6-13,15,25H,14H2,1-5H3.

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

2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 565.60 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3276104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).