2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-[(6-methoxy-3-pyridinyl)methyl]-4-oxobut-2-enoic acid

C24H18FN3O5S — CID 57172822

About 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-[(6-methoxy-3-pyridinyl)methyl]-4-oxobut-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-[(6-methoxy-3-pyridinyl)methyl]-4-oxobut-2-enoic acid (PubChem CID 57172822) has the molecular formula C24H18FN3O5S and a molecular weight of 479.49 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-[(6-methoxy-3-pyridinyl)methyl]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-[(6-methoxy-3-pyridinyl)methyl]-4-oxobut-2-enoic acid
• PubChem CID: 57172822
• Molecular Formula: C24H18FN3O5S
• Molecular Weight: 479.49 g/mol
• Exact Mass: 479.10
• IUPAC Name: 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-[(6-methoxy-3-pyridinyl)methyl]-4-oxobut-2-enoic acid
• SMILES: COc1ccc(CC(C(=O)c2ccc(OC)c(F)c2)=C(C(=O)O)c2ccc3nsnc3c2)cn1
• InChI: InChI=1S/C24H18FN3O5S/c1-32-20-7-5-15(10-17(20)25)23(29)16(9-13-3-8-21(33-2)26-12-13)22(24(30)31)14-4-6-18-19(11-14)28-34-27-18/h3-8,10-12H,9H2,1-2H3,(H,30,31)
• InChIKey: GRTCVTUZFPBYTQ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 111.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.49
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-4-(3-fluoro-4-methoxyphenyl)-3-[(6-methoxy-3-pyridinyl)methyl]-4-oxobut-2-enoic acid?

The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-[(6-methoxy-3-pyridinyl)methyl]-4-oxobut-2-enoic acid (CID 57172822) is 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-[(6-methoxy-3-pyridinyl)methyl]-4-oxobut-2-enoic acid.

What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-[(6-methoxy-3-pyridinyl)methyl]-4-oxobut-2-enoic acid?

The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-[(6-methoxy-3-pyridinyl)methyl]-4-oxobut-2-enoic acid is COc1ccc(CC(C(=O)c2ccc(OC)c(F)c2)=C(C(=O)O)c2ccc3nsnc3c2)cn1.

What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-[(6-methoxy-3-pyridinyl)methyl]-4-oxobut-2-enoic acid?

The InChIKey is GRTCVTUZFPBYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O5S/c1-32-20-7-5-15(10-17(20)25)23(29)16(9-13-3-8-21(33-2)26-12-13)22(24(30)31)14-4-6-18-19(11-14)28-34-27-18/h3-8,10-12H,9H2,1-2H3,(H,30,31).

What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-[(6-methoxy-3-pyridinyl)methyl]-4-oxobut-2-enoic acid?

2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-[(6-methoxy-3-pyridinyl)methyl]-4-oxobut-2-enoic acid has a molecular weight of 479.49 g/mol, XLogP of 4.21, 8 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)-4-(3-fluoro-4-methoxyphenyl)-3-[(6-methoxy-3-pyridinyl)methyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 57172822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).