ethyl (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H34N4O4S — CID 137066633

About ethyl (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 137066633) has the molecular formula C34H34N4O4S and a molecular weight of 594.74 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 137066633
• Molecular Formula: C34H34N4O4S
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.23
• IUPAC Name: ethyl (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cc(/N=N/c4ccccc4)ccc3O)c2=O)=N1
• InChI: InChI=1S/C34H34N4O4S/c1-5-10-27-30(33(41)42-6-2)31(23-15-13-22(14-16-23)21(3)4)38-32(40)29(43-34(38)35-27)20-24-19-26(17-18-28(24)39)37-36-25-11-8-7-9-12-25/h7-9,11-21,31,39H,5-6,10H2,1-4H3/b29-20-,37-36+/t31-/m0/s1
• InChIKey: GBVZMOMCWFPFFA-UTWWMDRESA-N
• XLogP: 6.82
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	6.82
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 (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 137066633) is ethyl (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cc(/N=N/c4ccccc4)ccc3O)c2=O)=N1.

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

The InChIKey is GBVZMOMCWFPFFA-UTWWMDRESA-N. The full InChI is InChI=1S/C34H34N4O4S/c1-5-10-27-30(33(41)42-6-2)31(23-15-13-22(14-16-23)21(3)4)38-32(40)29(43-34(38)35-27)20-24-19-26(17-18-28(24)39)37-36-25-11-8-7-9-12-25/h7-9,11-21,31,39H,5-6,10H2,1-4H3/b29-20-,37-36+/t31-/m0/s1.

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

ethyl (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 594.74 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137066633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).