5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione

C25H30N2O4S — CID 58579210

IUPAC5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione
SMILESCCCC(C)C(=O)N1C(=O)SC(Cc2ccc(OCCc3ccc(CC)cn3)cc2)C1=O
InChIInChI=1S/C25H30N2O4S/c1-4-6-17(3)23(28)27-24(29)22(32-25(27)30)15-19-8-11-21(12-9-19)31-14-13-20-10-7-18(5-2)16-26-20/h7-12,16-17,22H,4-6,13-15H2,1-3H3
InChIKeyQXNPHHPNGUCSTO-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.83
Rot. Bonds10

About 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione

5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione (PubChem CID 58579210) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione
PubChem CID58579210
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione
SMILESCCCC(C)C(=O)N1C(=O)SC(Cc2ccc(OCCc3ccc(CC)cn3)cc2)C1=O
InChIInChI=1S/C25H30N2O4S/c1-4-6-17(3)23(28)27-24(29)22(32-25(27)30)15-19-8-11-21(12-9-19)31-14-13-20-10-7-18(5-2)16-26-20/h7-12,16-17,22H,4-6,13-15H2,1-3H3
InChIKeyQXNPHHPNGUCSTO-UHFFFAOYSA-N
XLogP4.83
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 58579208
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione
CID 118213329
tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
CID 56947424
2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
CID 118213314
[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid
CID 56947425
[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl propyl carbonate
CID 58096445
CID 87897089
CID 87897089
[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate
CID 58096905
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2-hydroxy-1,3-thiazolidin-4-one
CID 123189296
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione
CID 58579143
bis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone
CID 175486139
2-ethyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-methylidene-1,3-thiazole
CID 134240381

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione (CID 58579210) is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione is CCCC(C)C(=O)N1C(=O)SC(Cc2ccc(OCCc3ccc(CC)cn3)cc2)C1=O.
What is the InChIKey of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is QXNPHHPNGUCSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-4-6-17(3)23(28)27-24(29)22(32-25(27)30)15-19-8-11-21(12-9-19)31-14-13-20-10-7-18(5-2)16-26-20/h7-12,16-17,22H,4-6,13-15H2,1-3H3.
What are the key properties of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 454.59 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58579210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).