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

C27H24Br2N4O3S2 — CID 44941567

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 44941567) has the molecular formula C27H24Br2N4O3S2 and a molecular weight of 676.46 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 44941567
• Molecular Formula: C27H24Br2N4O3S2
• Molecular Weight: 676.46 g/mol
• Exact Mass: 673.97
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CC1CCN(S(=O)(=O)c2ccc(C(=O)N(/N=C/c3ccc(Br)cc3)c3nc4ccc(Br)cc4s3)cc2)CC1
• InChI: InChI=1S/C27H24Br2N4O3S2/c1-18-12-14-32(15-13-18)38(35,36)23-9-4-20(5-10-23)26(34)33(30-17-19-2-6-21(28)7-3-19)27-31-24-11-8-22(29)16-25(24)37-27/h2-11,16-18H,12-15H2,1H3/b30-17+
• InChIKey: AAVQVKGEQNOQCA-OCSSWDANSA-N
• XLogP: 6.92
• TPSA: 82.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.46
LogP ≤ 5	6.92
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)-N-[(E)-(4-bromophenyl)methylideneamino]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 44941567) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCN(S(=O)(=O)c2ccc(C(=O)N(/N=C/c3ccc(Br)cc3)c3nc4ccc(Br)cc4s3)cc2)CC1.

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

The InChIKey is AAVQVKGEQNOQCA-OCSSWDANSA-N. The full InChI is InChI=1S/C27H24Br2N4O3S2/c1-18-12-14-32(15-13-18)38(35,36)23-9-4-20(5-10-23)26(34)33(30-17-19-2-6-21(28)7-3-19)27-31-24-11-8-22(29)16-25(24)37-27/h2-11,16-18H,12-15H2,1H3/b30-17+.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 676.46 g/mol, XLogP of 6.92, 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)-N-[(E)-(4-bromophenyl)methylideneamino]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 44941567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).