2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate

C26H30N6O4S — CID 122674501

About 2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate

2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate (PubChem CID 122674501) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
• PubChem CID: 122674501
• Molecular Formula: C26H30N6O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.20
• IUPAC Name: 2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=C)OCCN(CCOC(=O)C(=C)C)c1ccc(/N=N/c2snc(C)c2C#N)c(NC(C)=O)c1
• InChI: InChI=1S/C26H30N6O4S/c1-16(2)19(6)35-12-10-32(11-13-36-26(34)17(3)4)21-8-9-23(24(14-21)28-20(7)33)29-30-25-22(15-27)18(5)31-37-25/h8-9,14H,1,3,6,10-13H2,2,4-5,7H3,(H,28,33)/b30-29+
• InChIKey: YDFABIAUIMYWAL-QVIHXGFCSA-N
• XLogP: 5.73
• TPSA: 129.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.73
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate (CID 122674501) is 2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate is C=C(C)C(=C)OCCN(CCOC(=O)C(=C)C)c1ccc(/N=N/c2snc(C)c2C#N)c(NC(C)=O)c1.

What is the InChIKey of 2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate?

The InChIKey is YDFABIAUIMYWAL-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-16(2)19(6)35-12-10-32(11-13-36-26(34)17(3)4)21-8-9-23(24(14-21)28-20(7)33)29-30-25-22(15-27)18(5)31-37-25/h8-9,14H,1,3,6,10-13H2,2,4-5,7H3,(H,28,33)/b30-29+.

What are the key properties of 2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate?

2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate has a molecular weight of 522.63 g/mol, XLogP of 5.73, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 122674501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).