N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-4-propan-2-yloxybenzamide

C22H26N4O2S — CID 50880662

About N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-4-propan-2-yloxybenzamide

N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-4-propan-2-yloxybenzamide (PubChem CID 50880662) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-4-propan-2-yloxybenzamide
• PubChem CID: 50880662
• Molecular Formula: C22H26N4O2S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.18
• IUPAC Name: N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-4-propan-2-yloxybenzamide
• SMILES: CC(C)=NNc1nc2cc(C)c(NC(=O)c3ccc(OC(C)C)cc3)c(C)c2s1
• InChI: InChI=1S/C22H26N4O2S/c1-12(2)25-26-22-23-18-11-14(5)19(15(6)20(18)29-22)24-21(27)16-7-9-17(10-8-16)28-13(3)4/h7-11,13H,1-6H3,(H,23,26)(H,24,27)
• InChIKey: ABVQYWLTIVLEJI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	5.76
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-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-4-propan-2-yloxybenzamide?

The IUPAC name of N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-4-propan-2-yloxybenzamide (CID 50880662) is N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-4-propan-2-yloxybenzamide.

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

The canonical SMILES for N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-4-propan-2-yloxybenzamide is CC(C)=NNc1nc2cc(C)c(NC(=O)c3ccc(OC(C)C)cc3)c(C)c2s1.

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

The InChIKey is ABVQYWLTIVLEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-12(2)25-26-22-23-18-11-14(5)19(15(6)20(18)29-22)24-21(27)16-7-9-17(10-8-16)28-13(3)4/h7-11,13H,1-6H3,(H,23,26)(H,24,27).

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

N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-4-propan-2-yloxybenzamide has a molecular weight of 410.54 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 50880662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).