N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide

C22H26N4OS — CID 50880234

About N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide

N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide (PubChem CID 50880234) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide.

Molecular Properties

• Compound Name: N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide
• PubChem CID: 50880234
• Molecular Formula: C22H26N4OS
• Molecular Weight: 394.54 g/mol
• Exact Mass: 394.18
• IUPAC Name: N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide
• SMILES: CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)c3ccc(CC)cc3)c(C)c2s1
• InChI: InChI=1S/C22H26N4OS/c1-6-14(4)25-26-22-23-18-12-13(3)19(15(5)20(18)28-22)24-21(27)17-10-8-16(7-2)9-11-17/h8-12H,6-7H2,1-5H3,(H,23,26)(H,24,27)/b25-14-
• InChIKey: WOZDFKNLAOHYDV-QFEZKATASA-N
• XLogP: 5.93
• TPSA: 66.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.54
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide?

The IUPAC name of N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide (CID 50880234) is N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide.

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

The canonical SMILES for N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide is CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)c3ccc(CC)cc3)c(C)c2s1.

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

The InChIKey is WOZDFKNLAOHYDV-QFEZKATASA-N. The full InChI is InChI=1S/C22H26N4OS/c1-6-14(4)25-26-22-23-18-12-13(3)19(15(5)20(18)28-22)24-21(27)17-10-8-16(7-2)9-11-17/h8-12H,6-7H2,1-5H3,(H,23,26)(H,24,27)/b25-14-.

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

N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide has a molecular weight of 394.54 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide is sourced from PubChem (CID 50880234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).