2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate

C26H32N2O5S — CID 118213314

IUPAC2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
SMILESCCCC(C)(C)OC(=O)N1C(=O)SC(Cc2ccc(OCCc3ccc(CC)cn3)cc2)C1=O
InChIInChI=1S/C26H32N2O5S/c1-5-14-26(3,4)33-24(30)28-23(29)22(34-25(28)31)16-19-8-11-21(12-9-19)32-15-13-20-10-7-18(6-2)17-27-20/h7-12,17,22H,5-6,13-16H2,1-4H3
InChIKeyQHCXZXAQJFUTFF-UHFFFAOYSA-N
MW484.62 g/mol
LogP5.59
Rot. Bonds10

About 2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate

2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate (PubChem CID 118213314) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Name2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
PubChem CID118213314
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Name2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
SMILESCCCC(C)(C)OC(=O)N1C(=O)SC(Cc2ccc(OCCc3ccc(CC)cn3)cc2)C1=O
InChIInChI=1S/C26H32N2O5S/c1-5-14-26(3,4)33-24(30)28-23(29)22(34-25(28)31)16-19-8-11-21(12-9-19)32-15-13-20-10-7-18(6-2)17-27-20/h7-12,17,22H,5-6,13-16H2,1-4H3
InChIKeyQHCXZXAQJFUTFF-UHFFFAOYSA-N
XLogP5.59
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate?
The IUPAC name of 2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate (CID 118213314) is 2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for 2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for 2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate is CCCC(C)(C)OC(=O)N1C(=O)SC(Cc2ccc(OCCc3ccc(CC)cn3)cc2)C1=O.
What is the InChIKey of 2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate?
The InChIKey is QHCXZXAQJFUTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-5-14-26(3,4)33-24(30)28-23(29)22(34-25(28)31)16-19-8-11-21(12-9-19)32-15-13-20-10-7-18(6-2)17-27-20/h7-12,17,22H,5-6,13-16H2,1-4H3.
What are the key properties of 2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate?
2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 118213314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).