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

C26H23N3O8S — CID 4147627

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

ethyl 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 4147627) has the molecular formula C26H23N3O8S and a molecular weight of 537.55 g/mol. Its IUPAC name is ethyl 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: ethyl 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: 4147627
• Molecular Formula: C26H23N3O8S
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.12
• IUPAC Name: ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C26H23N3O8S/c1-5-36-25(32)22-14(2)27-26-28(23(22)17-8-11-19(37-15(3)30)20(13-17)35-4)24(31)21(38-26)12-16-6-9-18(10-7-16)29(33)34/h6-13,23H,5H2,1-4H3
• InChIKey: CHABWPRRVBOUAI-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 139.33 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	2.64
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 ethyl 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 ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4147627) is ethyl 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 ethyl 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 ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

What is the InChIKey of ethyl 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 CHABWPRRVBOUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O8S/c1-5-36-25(32)22-14(2)27-26-28(23(22)17-8-11-19(37-15(3)30)20(13-17)35-4)24(31)21(38-26)12-16-6-9-18(10-7-16)29(33)34/h6-13,23H,5H2,1-4H3.

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

ethyl 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 537.55 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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 4147627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).