2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide

C23H17BrClN3O2S2 — CID 135819194

About 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide

2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 135819194) has the molecular formula C23H17BrClN3O2S2 and a molecular weight of 546.90 g/mol. Its IUPAC name is 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 135819194
• Molecular Formula: C23H17BrClN3O2S2
• Molecular Weight: 546.90 g/mol
• Exact Mass: 544.96
• IUPAC Name: 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(Br)ccc4O)cc3s2)cc1Cl
• InChI: InChI=1S/C23H17BrClN3O2S2/c1-13-2-4-17(9-18(13)25)27-22(30)12-31-23-28-19-6-5-16(10-21(19)32-23)26-11-14-8-15(24)3-7-20(14)29/h2-11,29H,12H2,1H3,(H,27,30)/b26-11+
• InChIKey: TVRAYPIAVCDMMU-KBKYJPHKSA-N
• XLogP: 7.21
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.90
LogP ≤ 5	7.21
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-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?

The IUPAC name of 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (CID 135819194) is 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.

What is the SMILES notation for 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?

The canonical SMILES for 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(Br)ccc4O)cc3s2)cc1Cl.

What is the InChIKey of 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?

The InChIKey is TVRAYPIAVCDMMU-KBKYJPHKSA-N. The full InChI is InChI=1S/C23H17BrClN3O2S2/c1-13-2-4-17(9-18(13)25)27-22(30)12-31-23-28-19-6-5-16(10-21(19)32-23)26-11-14-8-15(24)3-7-20(14)29/h2-11,29H,12H2,1H3,(H,27,30)/b26-11+.

What are the key properties of 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?

2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 546.90 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 135819194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).