2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide

C23H18BrN3O2S2 — CID 46300731

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 46300731) has the molecular formula C23H18BrN3O2S2 and a molecular weight of 512.45 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 46300731
• Molecular Formula: C23H18BrN3O2S2
• Molecular Weight: 512.45 g/mol
• Exact Mass: 511.00
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: O=C(CSc1nc2ccccc2s1)N/N=C\c1ccc(OCc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C23H18BrN3O2S2/c24-18-9-5-17(6-10-18)14-29-19-11-7-16(8-12-19)13-25-27-22(28)15-30-23-26-20-3-1-2-4-21(20)31-23/h1-13H,14-15H2,(H,27,28)/b25-13-
• InChIKey: WBMPOILDXXLQPO-MXAYSNPKSA-N
• XLogP: 5.88
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
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 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 46300731) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C\c1ccc(OCc2ccc(Br)cc2)cc1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?

The InChIKey is WBMPOILDXXLQPO-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H18BrN3O2S2/c24-18-9-5-17(6-10-18)14-29-19-11-7-16(8-12-19)13-25-27-22(28)15-30-23-26-20-3-1-2-4-21(20)31-23/h1-13H,14-15H2,(H,27,28)/b25-13-.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 512.45 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 46300731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).