N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C25H21BrClN3O5S — CID 44941745

About N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 44941745) has the molecular formula C25H21BrClN3O5S and a molecular weight of 590.88 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 44941745
• Molecular Formula: C25H21BrClN3O5S
• Molecular Weight: 590.88 g/mol
• Exact Mass: 589.01
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cc(/C=N/N(C(=O)COc2ccc(Cl)cc2)c2nc3ccc(Br)cc3s2)cc(OC)c1OC
• InChI: InChI=1S/C25H21BrClN3O5S/c1-32-20-10-15(11-21(33-2)24(20)34-3)13-28-30(23(31)14-35-18-7-5-17(27)6-8-18)25-29-19-9-4-16(26)12-22(19)36-25/h4-13H,14H2,1-3H3/b28-13+
• InChIKey: PZDZZHVBNSURIH-XODNFHPESA-N
• XLogP: 6.18
• TPSA: 82.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.88
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 44941745) is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/N(C(=O)COc2ccc(Cl)cc2)c2nc3ccc(Br)cc3s2)cc(OC)c1OC.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?

The InChIKey is PZDZZHVBNSURIH-XODNFHPESA-N. The full InChI is InChI=1S/C25H21BrClN3O5S/c1-32-20-10-15(11-21(33-2)24(20)34-3)13-28-30(23(31)14-35-18-7-5-17(27)6-8-18)25-29-19-9-4-16(26)12-22(19)36-25/h4-13H,14H2,1-3H3/b28-13+.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 590.88 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 44941745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).