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

C34H28N4O5S — CID 124543720

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

ethyl (2Z,5S)-2-[(2-hydroxy-4-phenyldiazenylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124543720) has the molecular formula C34H28N4O5S and a molecular weight of 604.69 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(2-hydroxy-4-phenyldiazenylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(2-hydroxy-4-phenyldiazenylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124543720
• Molecular Formula: C34H28N4O5S
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.18
• IUPAC Name: ethyl (2Z,5S)-2-[(2-hydroxy-4-phenyldiazenylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(/N=N/c4ccccc4)cc3O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C34H28N4O5S/c1-4-43-33(41)29-20(2)35-34-38(31(29)30-25-13-9-8-10-21(25)15-17-27(30)42-3)32(40)28(44-34)18-22-14-16-24(19-26(22)39)37-36-23-11-6-5-7-12-23/h5-19,31,39H,4H2,1-3H3/b28-18-,37-36+/t31-/m1/s1
• InChIKey: GNDHUKKIZGXGBP-XNIUMVKYSA-N
• XLogP: 6.08
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	6.08
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,5S)-2-[(2-hydroxy-4-phenyldiazenylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(2-hydroxy-4-phenyldiazenylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124543720) is ethyl (2Z,5S)-2-[(2-hydroxy-4-phenyldiazenylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(2-hydroxy-4-phenyldiazenylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(/N=N/c4ccccc4)cc3O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is GNDHUKKIZGXGBP-XNIUMVKYSA-N. The full InChI is InChI=1S/C34H28N4O5S/c1-4-43-33(41)29-20(2)35-34-38(31(29)30-25-13-9-8-10-21(25)15-17-27(30)42-3)32(40)28(44-34)18-22-14-16-24(19-26(22)39)37-36-23-11-6-5-7-12-23/h5-19,31,39H,4H2,1-3H3/b28-18-,37-36+/t31-/m1/s1.

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

ethyl (2Z,5S)-2-[(2-hydroxy-4-phenyldiazenylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 604.69 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(2-hydroxy-4-phenyldiazenylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124543720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).