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

C21H23ClN4O2S — CID 50880946

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

2-(4-chloro-3-methylphenoxy)-N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide (PubChem CID 50880946) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-methylphenoxy)-N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 50880946
• Molecular Formula: C21H23ClN4O2S
• Molecular Weight: 430.96 g/mol
• Exact Mass: 430.12
• IUPAC Name: 2-(4-chloro-3-methylphenoxy)-N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide
• SMILES: CC(C)=NNc1nc2cc(C)c(NC(=O)COc3ccc(Cl)c(C)c3)c(C)c2s1
• InChI: InChI=1S/C21H23ClN4O2S/c1-11(2)25-26-21-23-17-9-13(4)19(14(5)20(17)29-21)24-18(27)10-28-15-6-7-16(22)12(3)8-15/h6-9H,10H2,1-5H3,(H,23,26)(H,24,27)
• InChIKey: ZNIKJLUOKUEGQO-UHFFFAOYSA-N
• XLogP: 5.70
• 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	430.96
LogP ≤ 5	5.70
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 2-(4-chloro-3-methylphenoxy)-N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide?

The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide (CID 50880946) is 2-(4-chloro-3-methylphenoxy)-N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide.

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

The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide is CC(C)=NNc1nc2cc(C)c(NC(=O)COc3ccc(Cl)c(C)c3)c(C)c2s1.

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

The InChIKey is ZNIKJLUOKUEGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-11(2)25-26-21-23-17-9-13(4)19(14(5)20(17)29-21)24-18(27)10-28-15-6-7-16(22)12(3)8-15/h6-9H,10H2,1-5H3,(H,23,26)(H,24,27).

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

2-(4-chloro-3-methylphenoxy)-N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 430.96 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-methylphenoxy)-N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 50880946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).