5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]thiophene-2-carboxamide

C21H15Br2N3O2S2 — CID 44941637

About 5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]thiophene-2-carboxamide

5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]thiophene-2-carboxamide (PubChem CID 44941637) has the molecular formula C21H15Br2N3O2S2 and a molecular weight of 565.31 g/mol. Its IUPAC name is 5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]thiophene-2-carboxamide
• PubChem CID: 44941637
• Molecular Formula: C21H15Br2N3O2S2
• Molecular Weight: 565.31 g/mol
• Exact Mass: 562.90
• IUPAC Name: 5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]thiophene-2-carboxamide
• SMILES: CCOc1ccc(/C=N/N(C(=O)c2ccc(Br)s2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C21H15Br2N3O2S2/c1-2-28-15-6-3-13(4-7-15)12-24-26(20(27)17-9-10-19(23)29-17)21-25-16-8-5-14(22)11-18(16)30-21/h3-12H,2H2,1H3/b24-12+
• InChIKey: WRLMQTDSDLLLTJ-WYMPLXKRSA-N
• XLogP: 6.96
• TPSA: 54.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.31
LogP ≤ 5	6.96
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 5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]thiophene-2-carboxamide?

The IUPAC name of 5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]thiophene-2-carboxamide (CID 44941637) is 5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]thiophene-2-carboxamide.

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

The canonical SMILES for 5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]thiophene-2-carboxamide is CCOc1ccc(/C=N/N(C(=O)c2ccc(Br)s2)c2nc3ccc(Br)cc3s2)cc1.

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

The InChIKey is WRLMQTDSDLLLTJ-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H15Br2N3O2S2/c1-2-28-15-6-3-13(4-7-15)12-24-26(20(27)17-9-10-19(23)29-17)21-25-16-8-5-14(22)11-18(16)30-21/h3-12H,2H2,1H3/b24-12+.

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

5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 565.31 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 44941637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).