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

C23H17Cl2N3O2S2 — CID 46300952

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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 46300952) has the molecular formula C23H17Cl2N3O2S2 and a molecular weight of 502.45 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 46300952
• Molecular Formula: C23H17Cl2N3O2S2
• Molecular Weight: 502.45 g/mol
• Exact Mass: 501.01
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: O=C(CSc1nc2ccccc2s1)N/N=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C23H17Cl2N3O2S2/c24-18-9-8-16(11-19(18)25)13-30-17-5-3-4-15(10-17)12-26-28-22(29)14-31-23-27-20-6-1-2-7-21(20)32-23/h1-12H,13-14H2,(H,28,29)/b26-12+
• InChIKey: KFSFYAAIUHLZSS-RPPGKUMJSA-N
• XLogP: 6.42
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	6.42
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)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 46300952) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

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

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1.

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

The InChIKey is KFSFYAAIUHLZSS-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H17Cl2N3O2S2/c24-18-9-8-16(11-19(18)25)13-30-17-5-3-4-15(10-17)12-26-28-22(29)14-31-23-27-20-6-1-2-7-21(20)32-23/h1-12H,13-14H2,(H,28,29)/b26-12+.

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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 502.45 g/mol, XLogP of 6.42, 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)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 46300952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).