2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid

C30H21N3O6S — CID 56981563

About 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid (PubChem CID 56981563) has the molecular formula C30H21N3O6S and a molecular weight of 551.58 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid.

Molecular Properties

• Compound Name: 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
• PubChem CID: 56981563
• Molecular Formula: C30H21N3O6S
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.12
• IUPAC Name: 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
• SMILES: O=C(O)C(=C(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(OCc2ccccc2)cc1)c1ccc2nsnc2c1
• InChI: InChI=1S/C30H21N3O6S/c34-29(21-8-13-24(14-9-21)39-18-20-4-2-1-3-5-20)25(16-19-6-11-23(12-7-19)33(37)38)28(30(35)36)22-10-15-26-27(17-22)32-40-31-26/h1-15,17H,16,18H2,(H,35,36)
• InChIKey: ZADLCQBAWVNUPO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 132.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid?

The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid (CID 56981563) is 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid.

What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid?

The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid is O=C(O)C(=C(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(OCc2ccccc2)cc1)c1ccc2nsnc2c1.

What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid?

The InChIKey is ZADLCQBAWVNUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O6S/c34-29(21-8-13-24(14-9-21)39-18-20-4-2-1-3-5-20)25(16-19-6-11-23(12-7-19)33(37)38)28(30(35)36)22-10-15-26-27(17-22)32-40-31-26/h1-15,17H,16,18H2,(H,35,36).

What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid?

2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid has a molecular weight of 551.58 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 56981563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).