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

C24H21N3O2S2 — CID 1035131

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

N-(2,6-dimethylphenyl)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 1035131) has the molecular formula C24H21N3O2S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 1035131
• Molecular Formula: C24H21N3O2S2
• Molecular Weight: 447.59 g/mol
• Exact Mass: 447.11
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1cccc(C)c1NC(=O)CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1
• InChI: InChI=1S/C24H21N3O2S2/c1-15-6-5-7-16(2)23(15)27-22(29)14-30-24-26-19-11-10-18(12-21(19)31-24)25-13-17-8-3-4-9-20(17)28/h3-13,28H,14H2,1-2H3,(H,27,29)/b25-13+
• InChIKey: MGWXXKQXYKCYIH-DHRITJCHSA-N
• XLogP: 6.10
• 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	447.59
LogP ≤ 5	6.10
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 N-(2,6-dimethylphenyl)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 1035131) is N-(2,6-dimethylphenyl)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is Cc1cccc(C)c1NC(=O)CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1.

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

The InChIKey is MGWXXKQXYKCYIH-DHRITJCHSA-N. The full InChI is InChI=1S/C24H21N3O2S2/c1-15-6-5-7-16(2)23(15)27-22(29)14-30-24-26-19-11-10-18(12-21(19)31-24)25-13-17-8-3-4-9-20(17)28/h3-13,28H,14H2,1-2H3,(H,27,29)/b25-13+.

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

N-(2,6-dimethylphenyl)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 447.59 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1035131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).