5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione

C20H15ClF3NO3S — CID 11704884

IUPAC5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C([C@@H]2CCCc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc32)S1
InChIInChI=1S/C20H15ClF3NO3S/c21-15-9-11(20(22,23)24)4-7-16(15)28-12-5-6-13-10(8-12)2-1-3-14(13)17-18(26)25-19(27)29-17/h4-9,14,17H,1-3H2,(H,25,26,27)/t14-,17?/m1/s1
InChIKeyNGZGDAFKHHBWPY-XPCCGILXSA-N
MW441.86 g/mol
LogP5.92
Rot. Bonds3

About 5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione

5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 11704884) has the molecular formula C20H15ClF3NO3S and a molecular weight of 441.86 g/mol. Its IUPAC name is 5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione
PubChem CID11704884
Molecular FormulaC20H15ClF3NO3S
Molecular Weight441.86 g/mol
Exact Mass441.04
IUPAC Name5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C([C@@H]2CCCc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc32)S1
InChIInChI=1S/C20H15ClF3NO3S/c21-15-9-11(20(22,23)24)4-7-16(15)28-12-5-6-13-10(8-12)2-1-3-14(13)17-18(26)25-19(27)29-17/h4-9,14,17H,1-3H2,(H,25,26,27)/t14-,17?/m1/s1
InChIKeyNGZGDAFKHHBWPY-XPCCGILXSA-N
XLogP5.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.86
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione (CID 11704884) is 5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C([C@@H]2CCCc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc32)S1.
What is the InChIKey of 5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NGZGDAFKHHBWPY-XPCCGILXSA-N. The full InChI is InChI=1S/C20H15ClF3NO3S/c21-15-9-11(20(22,23)24)4-7-16(15)28-12-5-6-13-10(8-12)2-1-3-14(13)17-18(26)25-19(27)29-17/h4-9,14,17H,1-3H2,(H,25,26,27)/t14-,17?/m1/s1.
What are the key properties of 5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione?
5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 441.86 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11704884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).