2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(5-methoxythiophen-2-yl)methyl]-4-oxobut-2-enoic acid

C25H21FN2O5S2 — CID 56978207

About 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(5-methoxythiophen-2-yl)methyl]-4-oxobut-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(5-methoxythiophen-2-yl)methyl]-4-oxobut-2-enoic acid (PubChem CID 56978207) has the molecular formula C25H21FN2O5S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(5-methoxythiophen-2-yl)methyl]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(5-methoxythiophen-2-yl)methyl]-4-oxobut-2-enoic acid
• PubChem CID: 56978207
• Molecular Formula: C25H21FN2O5S2
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.09
• IUPAC Name: 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(5-methoxythiophen-2-yl)methyl]-4-oxobut-2-enoic acid
• SMILES: COc1ccc(CC(C(=O)c2ccc(OC(C)C)c(F)c2)=C(C(=O)O)c2ccc3nsnc3c2)s1
• InChI: InChI=1S/C25H21FN2O5S2/c1-13(2)33-21-8-5-15(10-18(21)26)24(29)17(12-16-6-9-22(32-3)34-16)23(25(30)31)14-4-7-19-20(11-14)28-35-27-19/h4-11,13H,12H2,1-3H3,(H,30,31)
• InChIKey: YSWZZNVDWKQVCO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 98.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	5.65
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-propan-2-yloxyphenyl)-3-[(5-methoxythiophen-2-yl)methyl]-4-oxobut-2-enoic acid?

The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(5-methoxythiophen-2-yl)methyl]-4-oxobut-2-enoic acid (CID 56978207) is 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(5-methoxythiophen-2-yl)methyl]-4-oxobut-2-enoic acid.

What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(5-methoxythiophen-2-yl)methyl]-4-oxobut-2-enoic acid?

The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(5-methoxythiophen-2-yl)methyl]-4-oxobut-2-enoic acid is COc1ccc(CC(C(=O)c2ccc(OC(C)C)c(F)c2)=C(C(=O)O)c2ccc3nsnc3c2)s1.

What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(5-methoxythiophen-2-yl)methyl]-4-oxobut-2-enoic acid?

The InChIKey is YSWZZNVDWKQVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O5S2/c1-13(2)33-21-8-5-15(10-18(21)26)24(29)17(12-16-6-9-22(32-3)34-16)23(25(30)31)14-4-7-19-20(11-14)28-35-27-19/h4-11,13H,12H2,1-3H3,(H,30,31).

What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(5-methoxythiophen-2-yl)methyl]-4-oxobut-2-enoic acid?

2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(5-methoxythiophen-2-yl)methyl]-4-oxobut-2-enoic acid has a molecular weight of 512.58 g/mol, XLogP of 5.65, 9 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-propan-2-yloxyphenyl)-3-[(5-methoxythiophen-2-yl)methyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 56978207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).