N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide

C20H13BrClN3O2S2 — CID 44941935

About N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide (PubChem CID 44941935) has the molecular formula C20H13BrClN3O2S2 and a molecular weight of 506.83 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
• PubChem CID: 44941935
• Molecular Formula: C20H13BrClN3O2S2
• Molecular Weight: 506.83 g/mol
• Exact Mass: 504.93
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
• SMILES: O=C(COc1ccc(Cl)cc1)N(/N=C/c1cccs1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C20H13BrClN3O2S2/c21-13-3-8-17-18(10-13)29-20(24-17)25(23-11-16-2-1-9-28-16)19(26)12-27-15-6-4-14(22)5-7-15/h1-11H,12H2/b23-11+
• InChIKey: YKAFJFFLOOPZQH-FOKLQQMPSA-N
• XLogP: 6.22
• TPSA: 54.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.83
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
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-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide (CID 44941935) is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide is O=C(COc1ccc(Cl)cc1)N(/N=C/c1cccs1)c1nc2ccc(Br)cc2s1.

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

The InChIKey is YKAFJFFLOOPZQH-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H13BrClN3O2S2/c21-13-3-8-17-18(10-13)29-20(24-17)25(23-11-16-2-1-9-28-16)19(26)12-27-15-6-4-14(22)5-7-15/h1-11H,12H2/b23-11+.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide has a molecular weight of 506.83 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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)-thiophen-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 44941935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).