4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline

C24H21N3O2S — CID 3999104

About 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline

4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline (PubChem CID 3999104) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline.

Molecular Properties

• Compound Name: 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline
• PubChem CID: 3999104
• Molecular Formula: C24H21N3O2S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.14
• IUPAC Name: 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline
• SMILES: Cc1cc2nc(C=Cc3ccc(N(C)c4ccccc4)c([N+](=O)[O-])c3)sc2cc1C
• InChI: InChI=1S/C24H21N3O2S/c1-16-13-20-23(14-17(16)2)30-24(25-20)12-10-18-9-11-21(22(15-18)27(28)29)26(3)19-7-5-4-6-8-19/h4-15H,1-3H3
• InChIKey: XSSBNBOMNZENHM-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 59.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline?

The IUPAC name of 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline (CID 3999104) is 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline.

What is the SMILES notation for 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline?

The canonical SMILES for 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline is Cc1cc2nc(C=Cc3ccc(N(C)c4ccccc4)c([N+](=O)[O-])c3)sc2cc1C.

What is the InChIKey of 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline?

The InChIKey is XSSBNBOMNZENHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-16-13-20-23(14-17(16)2)30-24(25-20)12-10-18-9-11-21(22(15-18)27(28)29)26(3)19-7-5-4-6-8-19/h4-15H,1-3H3.

What are the key properties of 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline?

4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline has a molecular weight of 415.52 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline is sourced from PubChem (CID 3999104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).