N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

C22H18BrN3O4S2 — CID 44941914

About N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 44941914) has the molecular formula C22H18BrN3O4S2 and a molecular weight of 532.44 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• PubChem CID: 44941914
• Molecular Formula: C22H18BrN3O4S2
• Molecular Weight: 532.44 g/mol
• Exact Mass: 530.99
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• SMILES: COc1cc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(Br)cc3s2)cc(OC)c1OC
• InChI: InChI=1S/C22H18BrN3O4S2/c1-28-17-9-13(10-18(29-2)20(17)30-3)21(27)26(24-12-15-5-4-8-31-15)22-25-16-7-6-14(23)11-19(16)32-22/h4-12H,1-3H3/b24-12+
• InChIKey: MJPBQZHCRJBDPI-WYMPLXKRSA-N
• XLogP: 5.83
• TPSA: 73.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	5.83
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)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (CID 44941914) is N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is COc1cc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(Br)cc3s2)cc(OC)c1OC.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The InChIKey is MJPBQZHCRJBDPI-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H18BrN3O4S2/c1-28-17-9-13(10-18(29-2)20(17)30-3)21(27)26(24-12-15-5-4-8-31-15)22-25-16-7-6-14(23)11-19(16)32-22/h4-12H,1-3H3/b24-12+.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 532.44 g/mol, XLogP of 5.83, 7 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)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 44941914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).