6-[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethylpyridin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C25H29N2O9S+ — CID 171114998

About 6-[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethylpyridin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethylpyridin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171114998) has the molecular formula C25H29N2O9S+ and a molecular weight of 533.58 g/mol. Its IUPAC name is 6-[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethylpyridin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethylpyridin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 171114998
• Molecular Formula: C25H29N2O9S+
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.16
• IUPAC Name: 6-[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethylpyridin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)[n+](C2OC(C(=O)O)C(O)C(O)C2O)c1
• InChI: InChI=1S/C25H28N2O9S/c1-2-13-3-6-15(27(12-13)23-20(30)18(28)19(29)21(36-23)24(32)33)9-10-35-16-7-4-14(5-8-16)11-17-22(31)26-25(34)37-17/h3-8,12,17-21,23,28-30H,2,9-11H2,1H3,(H-,26,31,32,33,34)/p+1
• InChIKey: DDZUALINHZFIII-UHFFFAOYSA-O
• XLogP: 0.12
• TPSA: 166.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethylpyridin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethylpyridin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171114998) is 6-[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethylpyridin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethylpyridin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethylpyridin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)[n+](C2OC(C(=O)O)C(O)C(O)C2O)c1.

What is the InChIKey of 6-[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethylpyridin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is DDZUALINHZFIII-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N2O9S/c1-2-13-3-6-15(27(12-13)23-20(30)18(28)19(29)21(36-23)24(32)33)9-10-35-16-7-4-14(5-8-16)11-17-22(31)26-25(34)37-17/h3-8,12,17-21,23,28-30H,2,9-11H2,1H3,(H-,26,31,32,33,34)/p+1.

What are the key properties of 6-[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethylpyridin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethylpyridin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 533.58 g/mol, XLogP of 0.12, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethylpyridin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171114998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).