N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C25H18N4O5S2 — CID 2261616

About N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 2261616) has the molecular formula C25H18N4O5S2 and a molecular weight of 518.58 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 2261616
• Molecular Formula: C25H18N4O5S2
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.07
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1cccc(C)c1NC(=O)CSc1nc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2s1
• InChI: InChI=1S/C25H18N4O5S2/c1-13-4-3-5-14(2)22(13)27-21(30)12-35-25-26-19-9-7-15(11-20(19)36-25)28-23(31)17-8-6-16(29(33)34)10-18(17)24(28)32/h3-11H,12H2,1-2H3,(H,27,30)
• InChIKey: BRHCOSFRNOATTQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 122.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 2261616) is N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is Cc1cccc(C)c1NC(=O)CSc1nc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2s1.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The InChIKey is BRHCOSFRNOATTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O5S2/c1-13-4-3-5-14(2)22(13)27-21(30)12-35-25-26-19-9-7-15(11-20(19)36-25)28-23(31)17-8-6-16(29(33)34)10-18(17)24(28)32/h3-11H,12H2,1-2H3,(H,27,30).

What are the key properties of N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 518.58 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2261616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).