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

C22H15Cl2N3O2S2 — CID 3349045

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

2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 3349045) has the molecular formula C22H15Cl2N3O2S2 and a molecular weight of 488.42 g/mol. Its IUPAC name is 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 3349045
• Molecular Formula: C22H15Cl2N3O2S2
• Molecular Weight: 488.42 g/mol
• Exact Mass: 487.00
• IUPAC Name: 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide
• SMILES: O=C(CSc1nc2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2s1)Nc1ccccc1
• InChI: InChI=1S/C22H15Cl2N3O2S2/c23-14-8-13(21(29)17(24)9-14)11-25-16-6-7-18-19(10-16)31-22(27-18)30-12-20(28)26-15-4-2-1-3-5-15/h1-11,29H,12H2,(H,26,28)/b25-11+
• InChIKey: PQBXPFKXMBWMOW-OPEKNORGSA-N
• XLogP: 6.79
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.42
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-phenylacetamide?

The IUPAC name of 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide (CID 3349045) is 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide.

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

The canonical SMILES for 2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1nc2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2s1)Nc1ccccc1.

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

The InChIKey is PQBXPFKXMBWMOW-OPEKNORGSA-N. The full InChI is InChI=1S/C22H15Cl2N3O2S2/c23-14-8-13(21(29)17(24)9-14)11-25-16-6-7-18-19(10-16)31-22(27-18)30-12-20(28)26-15-4-2-1-3-5-15/h1-11,29H,12H2,(H,26,28)/b25-11+.

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

2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 488.42 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenylacetamide is sourced from PubChem (CID 3349045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).