4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione

C22H19NO3S — CID 19013435

IUPAC4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2ccc(OCCc3cccc4ccccc34)cc2)C(=O)S1
InChIInChI=1S/C22H19NO3S/c24-21-20(23-22(25)27-21)14-15-8-10-18(11-9-15)26-13-12-17-6-3-5-16-4-1-2-7-19(16)17/h1-11,20H,12-14H2,(H,23,25)
InChIKeyWVIHTGLRZZHGFH-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.36
Rot. Bonds6

About 4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione

4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 19013435) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID19013435
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2ccc(OCCc3cccc4ccccc34)cc2)C(=O)S1
InChIInChI=1S/C22H19NO3S/c24-21-20(23-22(25)27-21)14-15-8-10-18(11-9-15)26-13-12-17-6-3-5-16-4-1-2-7-19(16)17/h1-11,20H,12-14H2,(H,23,25)
InChIKeyWVIHTGLRZZHGFH-UHFFFAOYSA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione (CID 19013435) is 4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione is O=C1NC(Cc2ccc(OCCc3cccc4ccccc34)cc2)C(=O)S1.
What is the InChIKey of 4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is WVIHTGLRZZHGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c24-21-20(23-22(25)27-21)14-15-8-10-18(11-9-15)26-13-12-17-6-3-5-16-4-1-2-7-19(16)17/h1-11,20H,12-14H2,(H,23,25).
What are the key properties of 4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione?
4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 377.47 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 19013435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).