2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide

C24H19Cl2N3O4S2 — CID 135592211

About 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide

2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 135592211) has the molecular formula C24H19Cl2N3O4S2 and a molecular weight of 548.47 g/mol. Its IUPAC name is 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 135592211
• Molecular Formula: C24H19Cl2N3O4S2
• Molecular Weight: 548.47 g/mol
• Exact Mass: 547.02
• IUPAC Name: 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(OC)c(NC(=O)CSc2nc3ccc(/N=C/c4cc(Cl)cc(Cl)c4O)cc3s2)c1
• InChI: InChI=1S/C24H19Cl2N3O4S2/c1-32-16-4-6-20(33-2)19(10-16)28-22(30)12-34-24-29-18-5-3-15(9-21(18)35-24)27-11-13-7-14(25)8-17(26)23(13)31/h3-11,31H,12H2,1-2H3,(H,28,30)/b27-11+
• InChIKey: FKXBLADGWFPUNU-LUOAPIJWSA-N
• XLogP: 6.81
• TPSA: 93.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (CID 135592211) is 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?

The canonical SMILES for 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)CSc2nc3ccc(/N=C/c4cc(Cl)cc(Cl)c4O)cc3s2)c1.

What is the InChIKey of 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?

The InChIKey is FKXBLADGWFPUNU-LUOAPIJWSA-N. The full InChI is InChI=1S/C24H19Cl2N3O4S2/c1-32-16-4-6-20(33-2)19(10-16)28-22(30)12-34-24-29-18-5-3-15(9-21(18)35-24)27-11-13-7-14(25)8-17(26)23(13)31/h3-11,31H,12H2,1-2H3,(H,28,30)/b27-11+.

What are the key properties of 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?

2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 548.47 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 135592211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).