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

C18H16N2O5S — CID 45038858

IUPAC6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]pyridine-3-carboxylic acid
SMILESO=C1NC(=O)C(Cc2ccc(OCCc3ccc(C(=O)O)cn3)cc2)S1
InChIInChI=1S/C18H16N2O5S/c21-16-15(26-18(24)20-16)9-11-1-5-14(6-2-11)25-8-7-13-4-3-12(10-19-13)17(22)23/h1-6,10,15H,7-9H2,(H,22,23)(H,20,21,24)
InChIKeySLOBZACXYXBLIT-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.30
Rot. Bonds7

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

6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]pyridine-3-carboxylic acid (PubChem CID 45038858) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]pyridine-3-carboxylic acid
PubChem CID45038858
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]pyridine-3-carboxylic acid
SMILESO=C1NC(=O)C(Cc2ccc(OCCc3ccc(C(=O)O)cn3)cc2)S1
InChIInChI=1S/C18H16N2O5S/c21-16-15(26-18(24)20-16)9-11-1-5-14(6-2-11)25-8-7-13-4-3-12(10-19-13)17(22)23/h1-6,10,15H,7-9H2,(H,22,23)(H,20,21,24)
InChIKeySLOBZACXYXBLIT-UHFFFAOYSA-N
XLogP2.30
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]pyridine-3-carboxylic acid (CID 45038858) is 6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]pyridine-3-carboxylic acid is O=C1NC(=O)C(Cc2ccc(OCCc3ccc(C(=O)O)cn3)cc2)S1.
What is the InChIKey of 6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]pyridine-3-carboxylic acid?
The InChIKey is SLOBZACXYXBLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c21-16-15(26-18(24)20-16)9-11-1-5-14(6-2-11)25-8-7-13-4-3-12(10-19-13)17(22)23/h1-6,10,15H,7-9H2,(H,22,23)(H,20,21,24).
What are the key properties of 6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]pyridine-3-carboxylic acid?
6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]pyridine-3-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 45038858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).