2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate

C28H31N7O5S — CID 165365411

About 2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate

2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate (PubChem CID 165365411) has the molecular formula C28H31N7O5S and a molecular weight of 577.67 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate.

Molecular Properties

• Compound Name: 2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate
• PubChem CID: 165365411
• Molecular Formula: C28H31N7O5S
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.21
• IUPAC Name: 2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate
• SMILES: COc1cc(/N=N/c2snc(C)c2C#N)c(C)cc1/N=N/c1ccc(N(CCOC(C)=O)CCOC(C)=O)cc1C
• InChI: InChI=1S/C28H31N7O5S/c1-17-13-22(35(9-11-39-20(4)36)10-12-40-21(5)37)7-8-24(17)30-32-26-14-18(2)25(15-27(26)38-6)31-33-28-23(16-29)19(3)34-41-28/h7-8,13-15H,9-12H2,1-6H3/b32-30+,33-31+
• InChIKey: WBIRKTFZHPNAAC-RRPBDJRISA-N
• XLogP: 6.71
• TPSA: 151.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate?

The IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate (CID 165365411) is 2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate.

What is the SMILES notation for 2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate?

The canonical SMILES for 2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate is COc1cc(/N=N/c2snc(C)c2C#N)c(C)cc1/N=N/c1ccc(N(CCOC(C)=O)CCOC(C)=O)cc1C.

What is the InChIKey of 2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate?

The InChIKey is WBIRKTFZHPNAAC-RRPBDJRISA-N. The full InChI is InChI=1S/C28H31N7O5S/c1-17-13-22(35(9-11-39-20(4)36)10-12-40-21(5)37)7-8-24(17)30-32-26-14-18(2)25(15-27(26)38-6)31-33-28-23(16-29)19(3)34-41-28/h7-8,13-15H,9-12H2,1-6H3/b32-30+,33-31+.

What are the key properties of 2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate?

2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate has a molecular weight of 577.67 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate is sourced from PubChem (CID 165365411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).