5-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

C16H13NO3S — CID 3681700

IUPAC5-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2cccc(Oc3ccccc3)c2)S1
InChIInChI=1S/C16H13NO3S/c18-15-14(21-16(19)17-15)10-11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,17,18,19)
InChIKeyCEZZBCMZOCJIEY-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.37
Rot. Bonds4

About 5-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3681700) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID3681700
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name5-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2cccc(Oc3ccccc3)c2)S1
InChIInChI=1S/C16H13NO3S/c18-15-14(21-16(19)17-15)10-11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,17,18,19)
InChIKeyCEZZBCMZOCJIEY-UHFFFAOYSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.37
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 5-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 3681700) is 5-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2cccc(Oc3ccccc3)c2)S1.
What is the InChIKey of 5-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is CEZZBCMZOCJIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c18-15-14(21-16(19)17-15)10-11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,17,18,19).
What are the key properties of 5-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 299.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3681700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).