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

C23H18ClN3O2S2 — CID 6872909

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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 6872909) has the molecular formula C23H18ClN3O2S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 6872909
• Molecular Formula: C23H18ClN3O2S2
• Molecular Weight: 468.00 g/mol
• Exact Mass: 467.05
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(OCc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C23H18ClN3O2S2/c24-18-5-3-4-17(12-18)14-29-19-10-8-16(9-11-19)13-25-27-22(28)15-30-23-26-20-6-1-2-7-21(20)31-23/h1-13H,14-15H2,(H,27,28)/b25-13+
• InChIKey: YRNKJTINOXSUMP-DHRITJCHSA-N
• XLogP: 5.77
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.00
LogP ≤ 5	5.77
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-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 6872909) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

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

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(OCc2cccc(Cl)c2)cc1.

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

The InChIKey is YRNKJTINOXSUMP-DHRITJCHSA-N. The full InChI is InChI=1S/C23H18ClN3O2S2/c24-18-5-3-4-17(12-18)14-29-19-10-8-16(9-11-19)13-25-27-22(28)15-30-23-26-20-6-1-2-7-21(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-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 468.00 g/mol, XLogP of 5.77, 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-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6872909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).