2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid

C24H17F2N3O5S — CID 57152127

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

2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid (PubChem CID 57152127) has the molecular formula C24H17F2N3O5S and a molecular weight of 497.48 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid
• PubChem CID: 57152127
• Molecular Formula: C24H17F2N3O5S
• Molecular Weight: 497.48 g/mol
• Exact Mass: 497.09
• IUPAC Name: 2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid
• SMILES: COc1cc(CC(C(=O)c2ccc(OC(F)F)cc2)=C(C(=O)O)c2ccc3nsnc3c2)ccn1
• InChI: InChI=1S/C24H17F2N3O5S/c1-33-20-11-13(8-9-27-20)10-17(22(30)14-2-5-16(6-3-14)34-24(25)26)21(23(31)32)15-4-7-18-19(12-15)29-35-28-18/h2-9,11-12,24H,10H2,1H3,(H,31,32)
• InChIKey: VKDITXPVNLHVMQ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 111.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.48
LogP ≤ 5	4.66
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-[4-(difluoromethoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid?

The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid (CID 57152127) is 2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-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-[4-(difluoromethoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid?

The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid is COc1cc(CC(C(=O)c2ccc(OC(F)F)cc2)=C(C(=O)O)c2ccc3nsnc3c2)ccn1.

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

The InChIKey is VKDITXPVNLHVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O5S/c1-33-20-11-13(8-9-27-20)10-17(22(30)14-2-5-16(6-3-14)34-24(25)26)21(23(31)32)15-4-7-18-19(12-15)29-35-28-18/h2-9,11-12,24H,10H2,1H3,(H,31,32).

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

2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid has a molecular weight of 497.48 g/mol, XLogP of 4.66, 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-[4-(difluoromethoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 57152127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).