N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

C28H24N6O4S — CID 162396036

About N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (PubChem CID 162396036) has the molecular formula C28H24N6O4S and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
• PubChem CID: 162396036
• Molecular Formula: C28H24N6O4S
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.16
• IUPAC Name: N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
• SMILES: CC(=O)Nc1cccc(Oc2c(/C=N/NC(=O)Cn3c(=O)sc4ccccc43)c(C)nn2-c2ccccc2)c1
• InChI: InChI=1S/C28H24N6O4S/c1-18-23(16-29-31-26(36)17-33-24-13-6-7-14-25(24)39-28(33)37)27(34(32-18)21-10-4-3-5-11-21)38-22-12-8-9-20(15-22)30-19(2)35/h3-16H,17H2,1-2H3,(H,30,35)(H,31,36)/b29-16+
• InChIKey: VIXFELMIYJBISK-MUFRIFMGSA-N
• XLogP: 4.46
• TPSA: 119.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?

The IUPAC name of N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (CID 162396036) is N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.

What is the SMILES notation for N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?

The canonical SMILES for N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is CC(=O)Nc1cccc(Oc2c(/C=N/NC(=O)Cn3c(=O)sc4ccccc43)c(C)nn2-c2ccccc2)c1.

What is the InChIKey of N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?

The InChIKey is VIXFELMIYJBISK-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H24N6O4S/c1-18-23(16-29-31-26(36)17-33-24-13-6-7-14-25(24)39-28(33)37)27(34(32-18)21-10-4-3-5-11-21)38-22-12-8-9-20(15-22)30-19(2)35/h3-16H,17H2,1-2H3,(H,30,35)(H,31,36)/b29-16+.

What are the key properties of N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?

N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide has a molecular weight of 540.61 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is sourced from PubChem (CID 162396036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).