ethyl (2E,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H26N4O4S — CID 137029697

About ethyl (2E,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 137029697) has the molecular formula C30H26N4O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 137029697
• Molecular Formula: C30H26N4O4S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.17
• IUPAC Name: ethyl (2E,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(/N=N/c4ccccc4)ccc3O)c(=O)n2[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C30H26N4O4S/c1-4-38-29(37)26-19(3)31-30-34(27(26)20-12-10-18(2)11-13-20)28(36)25(39-30)17-21-16-23(14-15-24(21)35)33-32-22-8-6-5-7-9-22/h5-17,27,35H,4H2,1-3H3/b25-17+,33-32+/t27-/m0/s1
• InChIKey: FMZFTVIFZHZKOO-AGWCYAJKSA-N
• XLogP: 5.23
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 137029697) is ethyl (2E,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(/N=N/c4ccccc4)ccc3O)c(=O)n2[C@H]1c1ccc(C)cc1.

What is the InChIKey of ethyl (2E,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FMZFTVIFZHZKOO-AGWCYAJKSA-N. The full InChI is InChI=1S/C30H26N4O4S/c1-4-38-29(37)26-19(3)31-30-34(27(26)20-12-10-18(2)11-13-20)28(36)25(39-30)17-21-16-23(14-15-24(21)35)33-32-22-8-6-5-7-9-22/h5-17,27,35H,4H2,1-3H3/b25-17+,33-32+/t27-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 538.63 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137029697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).