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

C16H12ClNO3S — CID 12830934

IUPAC5-[[4-(3-chlorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(Oc3cccc(Cl)c3)cc2)S1
InChIInChI=1S/C16H12ClNO3S/c17-11-2-1-3-13(9-11)21-12-6-4-10(5-7-12)8-14-15(19)18-16(20)22-14/h1-7,9,14H,8H2,(H,18,19,20)
InChIKeyXXWPQIVZDCBDEM-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.03
Rot. Bonds4

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

5-[[4-(3-chlorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 12830934) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is 5-[[4-(3-chlorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(3-chlorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID12830934
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name5-[[4-(3-chlorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(Oc3cccc(Cl)c3)cc2)S1
InChIInChI=1S/C16H12ClNO3S/c17-11-2-1-3-13(9-11)21-12-6-4-10(5-7-12)8-14-15(19)18-16(20)22-14/h1-7,9,14H,8H2,(H,18,19,20)
InChIKeyXXWPQIVZDCBDEM-UHFFFAOYSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.03
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-[[4-(3-chlorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(3-chlorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 12830934) is 5-[[4-(3-chlorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(3-chlorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(3-chlorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(Oc3cccc(Cl)c3)cc2)S1.
What is the InChIKey of 5-[[4-(3-chlorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XXWPQIVZDCBDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c17-11-2-1-3-13(9-11)21-12-6-4-10(5-7-12)8-14-15(19)18-16(20)22-14/h1-7,9,14H,8H2,(H,18,19,20).
What are the key properties of 5-[[4-(3-chlorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(3-chlorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 333.80 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-chlorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 12830934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).