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

C26H25N3O9S — CID 171155158

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

acetic acid;ethyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 171155158) has the molecular formula C26H25N3O9S and a molecular weight of 555.57 g/mol. Its IUPAC name is acetic acid;ethyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: acetic acid;ethyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 171155158
• Molecular Formula: C26H25N3O9S
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.13
• IUPAC Name: acetic acid;ethyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC(=O)O.CCOC(=O)C1=C(C)n2c(sc(=Cc3ccccc3[N+](=O)[O-])c2=O)=NC1c1ccc(O)c(OC)c1
• InChI: InChI=1S/C24H21N3O7S.C2H4O2/c1-4-34-23(30)20-13(2)26-22(29)19(12-14-7-5-6-8-16(14)27(31)32)35-24(26)25-21(20)15-9-10-17(28)18(11-15)33-3;1-2(3)4/h5-12,21,28H,4H2,1-3H3;1H3,(H,3,4)
• InChIKey: PVYABPRWZOLXBY-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 170.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

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

The IUPAC name of acetic acid;ethyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 171155158) is acetic acid;ethyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for acetic acid;ethyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC(=O)O.CCOC(=O)C1=C(C)n2c(sc(=Cc3ccccc3[N+](=O)[O-])c2=O)=NC1c1ccc(O)c(OC)c1.

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

The InChIKey is PVYABPRWZOLXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O7S.C2H4O2/c1-4-34-23(30)20-13(2)26-22(29)19(12-14-7-5-6-8-16(14)27(31)32)35-24(26)25-21(20)15-9-10-17(28)18(11-15)33-3;1-2(3)4/h5-12,21,28H,4H2,1-3H3;1H3,(H,3,4).

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

acetic acid;ethyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 555.57 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;ethyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 171155158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).