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

C26H22FN3O5S — CID 56988960

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

2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid (PubChem CID 56988960) has the molecular formula C26H22FN3O5S and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(2-methoxy-4-pyridinyl)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-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid
• PubChem CID: 56988960
• Molecular Formula: C26H22FN3O5S
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.13
• IUPAC Name: 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid
• SMILES: COc1cc(CC(C(=O)c2ccc(OC(C)C)c(F)c2)=C(C(=O)O)c2ccc3nsnc3c2)ccn1
• InChI: InChI=1S/C26H22FN3O5S/c1-14(2)35-22-7-5-17(12-19(22)27)25(31)18(10-15-8-9-28-23(11-15)34-3)24(26(32)33)16-4-6-20-21(13-16)30-36-29-20/h4-9,11-14H,10H2,1-3H3,(H,32,33)
• InChIKey: ZQLSVSPZZCEDKV-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 111.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	4.99
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-[(2-methoxy-4-pyridinyl)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-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid (CID 56988960) is 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(2-methoxy-4-pyridinyl)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-[(2-methoxy-4-pyridinyl)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-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid is COc1cc(CC(C(=O)c2ccc(OC(C)C)c(F)c2)=C(C(=O)O)c2ccc3nsnc3c2)ccn1.

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

The InChIKey is ZQLSVSPZZCEDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O5S/c1-14(2)35-22-7-5-17(12-19(22)27)25(31)18(10-15-8-9-28-23(11-15)34-3)24(26(32)33)16-4-6-20-21(13-16)30-36-29-20/h4-9,11-14H,10H2,1-3H3,(H,32,33).

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

2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid has a molecular weight of 507.54 g/mol, XLogP of 4.99, 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-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 56988960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).