5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione

C18H16N2O5S2 — CID 159734691

IUPAC5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1.O=C1NC(=O)C(CCOc2ccc3ccccc3c2)S1
InChIInChI=1S/C15H13NO3S.C3H3NO2S/c17-14-13(20-15(18)16-14)7-8-19-12-6-5-10-3-1-2-4-11(10)9-12;5-2-1-7-3(6)4-2/h1-6,9,13H,7-8H2,(H,16,17,18);1H2,(H,4,5,6)
InChIKeyNBRKVSPEYJUSPH-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.93
Rot. Bonds4

About 5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione

5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione (PubChem CID 159734691) has the molecular formula C18H16N2O5S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione
PubChem CID159734691
Molecular FormulaC18H16N2O5S2
Molecular Weight404.47 g/mol
Exact Mass404.05
IUPAC Name5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1.O=C1NC(=O)C(CCOc2ccc3ccccc3c2)S1
InChIInChI=1S/C15H13NO3S.C3H3NO2S/c17-14-13(20-15(18)16-14)7-8-19-12-6-5-10-3-1-2-4-11(10)9-12;5-2-1-7-3(6)4-2/h1-6,9,13H,7-8H2,(H,16,17,18);1H2,(H,4,5,6)
InChIKeyNBRKVSPEYJUSPH-UHFFFAOYSA-N
XLogP2.93
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
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 5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione (CID 159734691) is 5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1.O=C1NC(=O)C(CCOc2ccc3ccccc3c2)S1.
What is the InChIKey of 5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione?
The InChIKey is NBRKVSPEYJUSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S.C3H3NO2S/c17-14-13(20-15(18)16-14)7-8-19-12-6-5-10-3-1-2-4-11(10)9-12;5-2-1-7-3(6)4-2/h1-6,9,13H,7-8H2,(H,16,17,18);1H2,(H,4,5,6).
What are the key properties of 5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione?
5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione has a molecular weight of 404.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159734691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).