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

C19H11Br2N3OS2 — CID 44941908

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

3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 44941908) has the molecular formula C19H11Br2N3OS2 and a molecular weight of 521.26 g/mol. Its IUPAC name is 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• PubChem CID: 44941908
• Molecular Formula: C19H11Br2N3OS2
• Molecular Weight: 521.26 g/mol
• Exact Mass: 518.87
• IUPAC Name: 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• SMILES: O=C(c1cccc(Br)c1)N(/N=C/c1cccs1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C19H11Br2N3OS2/c20-13-4-1-3-12(9-13)18(25)24(22-11-15-5-2-8-26-15)19-23-16-7-6-14(21)10-17(16)27-19/h1-11H/b22-11+
• InChIKey: OVOAWDMEKBZDJQ-SSDVNMTOSA-N
• XLogP: 6.56
• TPSA: 45.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.26
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The IUPAC name of 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (CID 44941908) is 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

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

The canonical SMILES for 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is O=C(c1cccc(Br)c1)N(/N=C/c1cccs1)c1nc2ccc(Br)cc2s1.

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

The InChIKey is OVOAWDMEKBZDJQ-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H11Br2N3OS2/c20-13-4-1-3-12(9-13)18(25)24(22-11-15-5-2-8-26-15)19-23-16-7-6-14(21)10-17(16)27-19/h1-11H/b22-11+.

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

3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 521.26 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 44941908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).