N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide

C25H32ClN5OS — CID 118218124

About N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide

N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide (PubChem CID 118218124) has the molecular formula C25H32ClN5OS and a molecular weight of 486.09 g/mol. Its IUPAC name is N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide
• PubChem CID: 118218124
• Molecular Formula: C25H32ClN5OS
• Molecular Weight: 486.09 g/mol
• Exact Mass: 485.20
• IUPAC Name: N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide
• SMILES: CCCCC(C)CN(CC)c1cc(NC(C)=O)c(/N=N/c2nc3ccc(Cl)cc3s2)cc1C
• InChI: InChI=1S/C25H32ClN5OS/c1-6-8-9-16(3)15-31(7-2)23-14-21(27-18(5)32)22(12-17(23)4)29-30-25-28-20-11-10-19(26)13-24(20)33-25/h10-14,16H,6-9,15H2,1-5H3,(H,27,32)/b30-29+
• InChIKey: SGBKBVLLLFWTLV-QVIHXGFCSA-N
• XLogP: 8.28
• TPSA: 69.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.09
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide?

The IUPAC name of N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide (CID 118218124) is N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide.

What is the SMILES notation for N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide?

The canonical SMILES for N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide is CCCCC(C)CN(CC)c1cc(NC(C)=O)c(/N=N/c2nc3ccc(Cl)cc3s2)cc1C.

What is the InChIKey of N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide?

The InChIKey is SGBKBVLLLFWTLV-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H32ClN5OS/c1-6-8-9-16(3)15-31(7-2)23-14-21(27-18(5)32)22(12-17(23)4)29-30-25-28-20-11-10-19(26)13-24(20)33-25/h10-14,16H,6-9,15H2,1-5H3,(H,27,32)/b30-29+.

What are the key properties of N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide?

N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide has a molecular weight of 486.09 g/mol, XLogP of 8.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide is sourced from PubChem (CID 118218124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).