ethyl (2Z,5R)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H28N4O5S — CID 137121039

About ethyl (2Z,5R)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 137121039) has the molecular formula C35H28N4O5S and a molecular weight of 616.70 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 137121039
• Molecular Formula: C35H28N4O5S
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.18
• IUPAC Name: ethyl (2Z,5R)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(/N=N/c4ccccc4)ccc3O)c(=O)n2[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C35H28N4O5S/c1-3-44-34(42)30-31(22-11-6-4-7-12-22)36-35-39(32(30)23-13-10-16-27(20-23)43-2)33(41)29(45-35)21-24-19-26(17-18-28(24)40)38-37-25-14-8-5-9-15-25/h4-21,32,40H,3H2,1-2H3/b29-21-,38-37+/t32-/m1/s1
• InChIKey: OBKCFHQCWCEFBS-SMMDIQCVSA-N
• XLogP: 6.07
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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,5R)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 137121039) is ethyl (2Z,5R)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(/N=N/c4ccccc4)ccc3O)c(=O)n2[C@@H]1c1cccc(OC)c1.

What is the InChIKey of ethyl (2Z,5R)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OBKCFHQCWCEFBS-SMMDIQCVSA-N. The full InChI is InChI=1S/C35H28N4O5S/c1-3-44-34(42)30-31(22-11-6-4-7-12-22)36-35-39(32(30)23-13-10-16-27(20-23)43-2)33(41)29(45-35)21-24-19-26(17-18-28(24)40)38-37-25-14-8-5-9-15-25/h4-21,32,40H,3H2,1-2H3/b29-21-,38-37+/t32-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 616.70 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137121039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).