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

C23H27BrN4O2S — CID 95733279

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

2-(4-bromophenoxy)-N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide (PubChem CID 95733279) has the molecular formula C23H27BrN4O2S and a molecular weight of 503.47 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-(4-bromophenoxy)-N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide
• PubChem CID: 95733279
• Molecular Formula: C23H27BrN4O2S
• Molecular Weight: 503.47 g/mol
• Exact Mass: 502.10
• IUPAC Name: 2-(4-bromophenoxy)-N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide
• SMILES: CC/C(C)=N/Nc1nc2cc(C)c(NC(=O)C(C)(C)Oc3ccc(Br)cc3)c(C)c2s1
• InChI: InChI=1S/C23H27BrN4O2S/c1-7-14(3)27-28-22-25-18-12-13(2)19(15(4)20(18)31-22)26-21(29)23(5,6)30-17-10-8-16(24)9-11-17/h8-12H,7H2,1-6H3,(H,25,28)(H,26,29)/b27-14+
• InChIKey: XAIWYWSMKYNMNX-MZJWZYIUSA-N
• XLogP: 6.67
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	6.67
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-bromophenoxy)-N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide?

The IUPAC name of 2-(4-bromophenoxy)-N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide (CID 95733279) is 2-(4-bromophenoxy)-N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide.

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

The canonical SMILES for 2-(4-bromophenoxy)-N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide is CC/C(C)=N/Nc1nc2cc(C)c(NC(=O)C(C)(C)Oc3ccc(Br)cc3)c(C)c2s1.

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

The InChIKey is XAIWYWSMKYNMNX-MZJWZYIUSA-N. The full InChI is InChI=1S/C23H27BrN4O2S/c1-7-14(3)27-28-22-25-18-12-13(2)19(15(4)20(18)31-22)26-21(29)23(5,6)30-17-10-8-16(24)9-11-17/h8-12H,7H2,1-6H3,(H,25,28)(H,26,29)/b27-14+.

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

2-(4-bromophenoxy)-N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide has a molecular weight of 503.47 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenoxy)-N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide is sourced from PubChem (CID 95733279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).