N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide

C22H24Cl2N4O2S — CID 95733266

About N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide

N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide (PubChem CID 95733266) has the molecular formula C22H24Cl2N4O2S and a molecular weight of 479.43 g/mol. Its IUPAC name is N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
• PubChem CID: 95733266
• Molecular Formula: C22H24Cl2N4O2S
• Molecular Weight: 479.43 g/mol
• Exact Mass: 478.10
• IUPAC Name: N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
• SMILES: CC/C(C)=N/Nc1nc2cc(C)c(NC(=O)COc3c(C)cc(Cl)cc3Cl)c(C)c2s1
• InChI: InChI=1S/C22H24Cl2N4O2S/c1-6-13(4)27-28-22-25-17-8-11(2)19(14(5)21(17)31-22)26-18(29)10-30-20-12(3)7-15(23)9-16(20)24/h7-9H,6,10H2,1-5H3,(H,25,28)(H,26,29)/b27-13+
• InChIKey: PJAWYWRRMMDLDU-UVHMKAGCSA-N
• XLogP: 6.74
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.43
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide?

The IUPAC name of N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide (CID 95733266) is N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide.

What is the SMILES notation for N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide?

The canonical SMILES for N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide is CC/C(C)=N/Nc1nc2cc(C)c(NC(=O)COc3c(C)cc(Cl)cc3Cl)c(C)c2s1.

What is the InChIKey of N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide?

The InChIKey is PJAWYWRRMMDLDU-UVHMKAGCSA-N. The full InChI is InChI=1S/C22H24Cl2N4O2S/c1-6-13(4)27-28-22-25-17-8-11(2)19(14(5)21(17)31-22)26-18(29)10-30-20-12(3)7-15(23)9-16(20)24/h7-9H,6,10H2,1-5H3,(H,25,28)(H,26,29)/b27-13+.

What are the key properties of N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide?

N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide has a molecular weight of 479.43 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide is sourced from PubChem (CID 95733266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).