5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane

C21H25NO5S — CID 142911098

IUPAC5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane
SMILESCC.O=C(O)CCCCOc1ccc(CC2SC(=O)NC2=O)c2ccccc12
InChIInChI=1S/C19H19NO5S.C2H6/c21-17(22)7-3-4-10-25-15-9-8-12(13-5-1-2-6-14(13)15)11-16-18(23)20-19(24)26-16;1-2/h1-2,5-6,8-9,16H,3-4,7,10-11H2,(H,21,22)(H,20,23,24);1-2H3
InChIKeyGTOZAMXTHGOYCZ-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.39
Rot. Bonds8

About 5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane

5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane (PubChem CID 142911098) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane.

Molecular Properties

Compound Name5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane
PubChem CID142911098
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane
SMILESCC.O=C(O)CCCCOc1ccc(CC2SC(=O)NC2=O)c2ccccc12
InChIInChI=1S/C19H19NO5S.C2H6/c21-17(22)7-3-4-10-25-15-9-8-12(13-5-1-2-6-14(13)15)11-16-18(23)20-19(24)26-16;1-2/h1-2,5-6,8-9,16H,3-4,7,10-11H2,(H,21,22)(H,20,23,24);1-2H3
InChIKeyGTOZAMXTHGOYCZ-UHFFFAOYSA-N
XLogP4.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane?
The IUPAC name of 5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane (CID 142911098) is 5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane.
What is the SMILES notation for 5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane?
The canonical SMILES for 5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane is CC.O=C(O)CCCCOc1ccc(CC2SC(=O)NC2=O)c2ccccc12.
What is the InChIKey of 5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane?
The InChIKey is GTOZAMXTHGOYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S.C2H6/c21-17(22)7-3-4-10-25-15-9-8-12(13-5-1-2-6-14(13)15)11-16-18(23)20-19(24)26-16;1-2/h1-2,5-6,8-9,16H,3-4,7,10-11H2,(H,21,22)(H,20,23,24);1-2H3.
What are the key properties of 5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane?
5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane has a molecular weight of 403.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]naphthalen-1-yl]oxypentanoic acid;ethane is sourced from PubChem (CID 142911098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).