N-[5-amino-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide;2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate

C27H28N6O5S — CID 157121538

About N-[5-amino-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide;2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate

N-[5-amino-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide;2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate (PubChem CID 157121538) has the molecular formula C27H28N6O5S and a molecular weight of 548.63 g/mol. Its IUPAC name is N-[5-amino-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide;2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate.

Molecular Properties

• Compound Name: N-[5-amino-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide;2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
• PubChem CID: 157121538
• Molecular Formula: C27H28N6O5S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.18
• IUPAC Name: N-[5-amino-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide;2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
• SMILES: C=C(C)C(=O)OCCOC(=O)c1ccc(C)cc1.CC(=O)Nc1cc(N)ccc1/N=N/c1snc(C)c1C#N
• InChI: InChI=1S/C14H16O4.C13H12N6OS/c1-10(2)13(15)17-8-9-18-14(16)12-6-4-11(3)5-7-12;1-7-10(6-14)13(21-19-7)18-17-11-4-3-9(15)5-12(11)16-8(2)20/h4-7H,1,8-9H2,2-3H3;3-5H,15H2,1-2H3,(H,16,20)/b;18-17+
• InChIKey: AIAKROATJBIOOC-XRISSZCKSA-N
• XLogP: 5.55
• TPSA: 169.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide;2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate?

The IUPAC name of N-[5-amino-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide;2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate (CID 157121538) is N-[5-amino-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide;2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate.

What is the SMILES notation for N-[5-amino-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide;2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate?

The canonical SMILES for N-[5-amino-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide;2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate is C=C(C)C(=O)OCCOC(=O)c1ccc(C)cc1.CC(=O)Nc1cc(N)ccc1/N=N/c1snc(C)c1C#N.

What is the InChIKey of N-[5-amino-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide;2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate?

The InChIKey is AIAKROATJBIOOC-XRISSZCKSA-N. The full InChI is InChI=1S/C14H16O4.C13H12N6OS/c1-10(2)13(15)17-8-9-18-14(16)12-6-4-11(3)5-7-12;1-7-10(6-14)13(21-19-7)18-17-11-4-3-9(15)5-12(11)16-8(2)20/h4-7H,1,8-9H2,2-3H3;3-5H,15H2,1-2H3,(H,16,20)/b;18-17+.

What are the key properties of N-[5-amino-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide;2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate?

N-[5-amino-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide;2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate has a molecular weight of 548.63 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide;2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate is sourced from PubChem (CID 157121538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).