4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid

C17H16N2O6S — CID 91020999

About 4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid

4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid (PubChem CID 91020999) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is 4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid
• PubChem CID: 91020999
• Molecular Formula: C17H16N2O6S
• Molecular Weight: 376.39 g/mol
• Exact Mass: 376.07
• IUPAC Name: 4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCc2ccc(N3C=C(O)NS3(=O)=O)c(O)c2)cc1
• InChI: InChI=1S/C17H16N2O6S/c20-15-9-12(2-1-11-3-6-13(7-4-11)17(22)23)5-8-14(15)19-10-16(21)18-26(19,24)25/h3-10,18,20-21H,1-2H2,(H,22,23)
• InChIKey: XKGYUDXXMJTVKG-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 127.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.39
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid (CID 91020999) is 4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2ccc(N3C=C(O)NS3(=O)=O)c(O)c2)cc1.

What is the InChIKey of 4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid?

The InChIKey is XKGYUDXXMJTVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S/c20-15-9-12(2-1-11-3-6-13(7-4-11)17(22)23)5-8-14(15)19-10-16(21)18-26(19,24)25/h3-10,18,20-21H,1-2H2,(H,22,23).

What are the key properties of 4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid?

4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid has a molecular weight of 376.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid is sourced from PubChem (CID 91020999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).