5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C16H10ClF3N2O3S — CID 46231718

IUPAC5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)S1
InChIInChI=1S/C16H10ClF3N2O3S/c17-11-6-9(16(18,19)20)7-21-14(11)25-10-3-1-8(2-4-10)5-12-13(23)22-15(24)26-12/h1-4,6-7,12H,5H2,(H,22,23,24)
InChIKeyNCXQJPOFNFYTTM-UHFFFAOYSA-N
MW402.78 g/mol
LogP4.44
Rot. Bonds4

About 5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 46231718) has the molecular formula C16H10ClF3N2O3S and a molecular weight of 402.78 g/mol. Its IUPAC name is 5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID46231718
Molecular FormulaC16H10ClF3N2O3S
Molecular Weight402.78 g/mol
Exact Mass402.01
IUPAC Name5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)S1
InChIInChI=1S/C16H10ClF3N2O3S/c17-11-6-9(16(18,19)20)7-21-14(11)25-10-3-1-8(2-4-10)5-12-13(23)22-15(24)26-12/h1-4,6-7,12H,5H2,(H,22,23,24)
InChIKeyNCXQJPOFNFYTTM-UHFFFAOYSA-N
XLogP4.44
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.78
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 46231718) is 5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)S1.
What is the InChIKey of 5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NCXQJPOFNFYTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O3S/c17-11-6-9(16(18,19)20)7-21-14(11)25-10-3-1-8(2-4-10)5-12-13(23)22-15(24)26-12/h1-4,6-7,12H,5H2,(H,22,23,24).
What are the key properties of 5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 402.78 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46231718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).