N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide

C25H20Br2N4O4S2 — CID 44941526

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 44941526) has the molecular formula C25H20Br2N4O4S2 and a molecular weight of 664.40 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide
• PubChem CID: 44941526
• Molecular Formula: C25H20Br2N4O4S2
• Molecular Weight: 664.40 g/mol
• Exact Mass: 661.93
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide
• SMILES: O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(/N=C/c1ccc(Br)cc1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C25H20Br2N4O4S2/c26-19-5-1-17(2-6-19)16-28-31(25-29-22-10-7-20(27)15-23(22)36-25)24(32)18-3-8-21(9-4-18)37(33,34)30-11-13-35-14-12-30/h1-10,15-16H,11-14H2/b28-16+
• InChIKey: DAFBHLFJKAITSW-LQKURTRISA-N
• XLogP: 5.52
• TPSA: 92.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.40
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-N-[(E)-(4-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide (CID 44941526) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide is O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(/N=C/c1ccc(Br)cc1)c1nc2ccc(Br)cc2s1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide?

The InChIKey is DAFBHLFJKAITSW-LQKURTRISA-N. The full InChI is InChI=1S/C25H20Br2N4O4S2/c26-19-5-1-17(2-6-19)16-28-31(25-29-22-10-7-20(27)15-23(22)36-25)24(32)18-3-8-21(9-4-18)37(33,34)30-11-13-35-14-12-30/h1-10,15-16H,11-14H2/b28-16+.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 664.40 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 44941526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).