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

C19H17NO5S — CID 87217229

IUPAC5-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxypentanoic acid
SMILESO=C(O)CCCCOc1ccc(/C=C2/SC(=O)NC2=O)c2ccccc12
InChIInChI=1S/C19H17NO5S/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/h1-2,5-6,8-9,11H,3-4,7,10H2,(H,21,22)(H,20,23,24)/b16-11+
InChIKeyRDKMUVWAEHLOBD-LFIBNONCSA-N
MW371.41 g/mol
LogP3.80
Rot. Bonds7

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

5-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxypentanoic acid (PubChem CID 87217229) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is 5-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxypentanoic acid.

Molecular Properties

Compound Name5-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxypentanoic acid
PubChem CID87217229
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name5-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxypentanoic acid
SMILESO=C(O)CCCCOc1ccc(/C=C2/SC(=O)NC2=O)c2ccccc12
InChIInChI=1S/C19H17NO5S/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/h1-2,5-6,8-9,11H,3-4,7,10H2,(H,21,22)(H,20,23,24)/b16-11+
InChIKeyRDKMUVWAEHLOBD-LFIBNONCSA-N
XLogP3.80
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxypentanoic acid?
The IUPAC name of 5-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxypentanoic acid (CID 87217229) is 5-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxypentanoic acid.
What is the SMILES notation for 5-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxypentanoic acid?
The canonical SMILES for 5-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxypentanoic acid is O=C(O)CCCCOc1ccc(/C=C2/SC(=O)NC2=O)c2ccccc12.
What is the InChIKey of 5-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxypentanoic acid?
The InChIKey is RDKMUVWAEHLOBD-LFIBNONCSA-N. The full InChI is InChI=1S/C19H17NO5S/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/h1-2,5-6,8-9,11H,3-4,7,10H2,(H,21,22)(H,20,23,24)/b16-11+.
What are the key properties of 5-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxypentanoic acid?
5-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxypentanoic acid has a molecular weight of 371.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxypentanoic acid is sourced from PubChem (CID 87217229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).