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

C22H26N4O2S — CID 50880579

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

N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-propoxybenzamide (PubChem CID 50880579) 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]-3-propoxybenzamide.

Molecular Properties

• Compound Name: N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-propoxybenzamide
• PubChem CID: 50880579
• 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]-3-propoxybenzamide
• SMILES: CCCOc1cccc(C(=O)Nc2c(C)cc3nc(NN=C(C)C)sc3c2C)c1
• InChI: InChI=1S/C22H26N4O2S/c1-6-10-28-17-9-7-8-16(12-17)21(27)24-19-14(4)11-18-20(15(19)5)29-22(23-18)26-25-13(2)3/h7-9,11-12H,6,10H2,1-5H3,(H,23,26)(H,24,27)
• InChIKey: DAHBXARAUNBSHD-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• 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]-3-propoxybenzamide?

The IUPAC name of N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-propoxybenzamide (CID 50880579) is N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-propoxybenzamide.

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

The canonical SMILES for N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-propoxybenzamide is CCCOc1cccc(C(=O)Nc2c(C)cc3nc(NN=C(C)C)sc3c2C)c1.

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

The InChIKey is DAHBXARAUNBSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-6-10-28-17-9-7-8-16(12-17)21(27)24-19-14(4)11-18-20(15(19)5)29-22(23-18)26-25-13(2)3/h7-9,11-12H,6,10H2,1-5H3,(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]-3-propoxybenzamide?

N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-propoxybenzamide has a molecular weight of 410.54 g/mol, XLogP of 5.76, 7 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]-3-propoxybenzamide is sourced from PubChem (CID 50880579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).