(2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C34H27N5O4S — CID 137065484

About (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 137065484) has the molecular formula C34H27N5O4S and a molecular weight of 601.69 g/mol. Its IUPAC name is (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 137065484
• Molecular Formula: C34H27N5O4S
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.18
• IUPAC Name: (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(/N=N/c5ccccc5)ccc4O)c(=O)n32)c1
• InChI: InChI=1S/C34H27N5O4S/c1-21-30(32(41)36-24-11-5-3-6-12-24)31(22-10-9-15-27(19-22)43-2)39-33(42)29(44-34(39)35-21)20-23-18-26(16-17-28(23)40)38-37-25-13-7-4-8-14-25/h3-20,31,40H,1-2H3,(H,36,41)/b29-20-,38-37+/t31-/m0/s1
• InChIKey: ITBQAMULBGSBAD-NPLSRIASSA-N
• XLogP: 6.00
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
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 (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 137065484) is (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(/N=N/c5ccccc5)ccc4O)c(=O)n32)c1.

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

The InChIKey is ITBQAMULBGSBAD-NPLSRIASSA-N. The full InChI is InChI=1S/C34H27N5O4S/c1-21-30(32(41)36-24-11-5-3-6-12-24)31(22-10-9-15-27(19-22)43-2)39-33(42)29(44-34(39)35-21)20-23-18-26(16-17-28(23)40)38-37-25-13-7-4-8-14-25/h3-20,31,40H,1-2H3,(H,36,41)/b29-20-,38-37+/t31-/m0/s1.

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

(2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 601.69 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 137065484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).