2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid

C25H18N4O4S2 — CID 57304233

About 2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid (PubChem CID 57304233) has the molecular formula C25H18N4O4S2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid
• PubChem CID: 57304233
• Molecular Formula: C25H18N4O4S2
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.08
• IUPAC Name: 2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid
• SMILES: COc1ccc(C(=O)C(Cc2ccc3nnsc3c2)=C(C(=O)O)c2ccc3nsnc3c2)cc1C
• InChI: InChI=1S/C25H18N4O4S2/c1-13-9-16(5-8-21(13)33-2)24(30)17(10-14-3-6-19-22(11-14)34-29-26-19)23(25(31)32)15-4-7-18-20(12-15)28-35-27-18/h3-9,11-12H,10H2,1-2H3,(H,31,32)
• InChIKey: SVGXHSGFBHMTEB-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 115.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid?

The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid (CID 57304233) is 2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid.

What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid?

The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid is COc1ccc(C(=O)C(Cc2ccc3nnsc3c2)=C(C(=O)O)c2ccc3nsnc3c2)cc1C.

What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid?

The InChIKey is SVGXHSGFBHMTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4S2/c1-13-9-16(5-8-21(13)33-2)24(30)17(10-14-3-6-19-22(11-14)34-29-26-19)23(25(31)32)15-4-7-18-20(12-15)28-35-27-18/h3-9,11-12H,10H2,1-2H3,(H,31,32).

What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid?

2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid has a molecular weight of 502.58 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 57304233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).