5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione

C21H13ClF3NO3S — CID 46231923

IUPAC5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)c3ccccc23)S1
InChIInChI=1S/C21H13ClF3NO3S/c22-15-10-12(21(23,24)25)6-8-17(15)29-16-7-5-11(13-3-1-2-4-14(13)16)9-18-19(27)26-20(28)30-18/h1-8,10,18H,9H2,(H,26,27,28)
InChIKeyRZDFIEAYANVAQZ-UHFFFAOYSA-N
MW451.85 g/mol
LogP6.20
Rot. Bonds4

About 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 46231923) has the molecular formula C21H13ClF3NO3S and a molecular weight of 451.85 g/mol. Its IUPAC name is 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID46231923
Molecular FormulaC21H13ClF3NO3S
Molecular Weight451.85 g/mol
Exact Mass451.03
IUPAC Name5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)c3ccccc23)S1
InChIInChI=1S/C21H13ClF3NO3S/c22-15-10-12(21(23,24)25)6-8-17(15)29-16-7-5-11(13-3-1-2-4-14(13)16)9-18-19(27)26-20(28)30-18/h1-8,10,18H,9H2,(H,26,27,28)
InChIKeyRZDFIEAYANVAQZ-UHFFFAOYSA-N
XLogP6.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.85
LogP ≤ 56.20
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-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 46231923) is 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)c3ccccc23)S1.
What is the InChIKey of 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is RZDFIEAYANVAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3NO3S/c22-15-10-12(21(23,24)25)6-8-17(15)29-16-7-5-11(13-3-1-2-4-14(13)16)9-18-19(27)26-20(28)30-18/h1-8,10,18H,9H2,(H,26,27,28).
What are the key properties of 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 451.85 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46231923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).