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

C19H18N2O5S — CID 10068721

IUPAC2-[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIInChI=1S/C19H18N2O5S/c22-17(23)10-13-1-4-14(20-11-13)7-8-26-15-5-2-12(3-6-15)9-16-18(24)21-19(25)27-16/h1-6,11,16H,7-10H2,(H,22,23)(H,21,24,25)
InChIKeyOIQJTMMAMWFMQR-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.22
Rot. Bonds8

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

2-[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid (PubChem CID 10068721) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid
PubChem CID10068721
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name2-[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIInChI=1S/C19H18N2O5S/c22-17(23)10-13-1-4-14(20-11-13)7-8-26-15-5-2-12(3-6-15)9-16-18(24)21-19(25)27-16/h1-6,11,16H,7-10H2,(H,22,23)(H,21,24,25)
InChIKeyOIQJTMMAMWFMQR-UHFFFAOYSA-N
XLogP2.22
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.22
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 2-[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid (CID 10068721) is 2-[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid is O=C(O)Cc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.
What is the InChIKey of 2-[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid?
The InChIKey is OIQJTMMAMWFMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c22-17(23)10-13-1-4-14(20-11-13)7-8-26-15-5-2-12(3-6-15)9-16-18(24)21-19(25)27-16/h1-6,11,16H,7-10H2,(H,22,23)(H,21,24,25).
What are the key properties of 2-[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid?
2-[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid has a molecular weight of 386.43 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 10068721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).