5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione

C20H15ClF3NO4S — CID 11561607

IUPAC5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(C(F)(F)F)c(Cl)cc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O
InChIInChI=1S/C20H15ClF3NO4S/c1-9-6-13(20(22,23)24)14(21)8-15(9)29-10-2-3-11-12(4-5-28-16(11)7-10)17-18(26)25-19(27)30-17/h2-3,6-8,12,17H,4-5H2,1H3,(H,25,26,27)/t12-,17?/m1/s1
InChIKeyXFFJVYSTTFFNAB-MTATWXBHSA-N
MW457.86 g/mol
LogP5.68
Rot. Bonds3

About 5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione

5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 11561607) has the molecular formula C20H15ClF3NO4S and a molecular weight of 457.86 g/mol. Its IUPAC name is 5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
PubChem CID11561607
Molecular FormulaC20H15ClF3NO4S
Molecular Weight457.86 g/mol
Exact Mass457.04
IUPAC Name5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(C(F)(F)F)c(Cl)cc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O
InChIInChI=1S/C20H15ClF3NO4S/c1-9-6-13(20(22,23)24)14(21)8-15(9)29-10-2-3-11-12(4-5-28-16(11)7-10)17-18(26)25-19(27)30-17/h2-3,6-8,12,17H,4-5H2,1H3,(H,25,26,27)/t12-,17?/m1/s1
InChIKeyXFFJVYSTTFFNAB-MTATWXBHSA-N
XLogP5.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.86
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-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-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione (CID 11561607) is 5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione is Cc1cc(C(F)(F)F)c(Cl)cc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O.
What is the InChIKey of 5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XFFJVYSTTFFNAB-MTATWXBHSA-N. The full InChI is InChI=1S/C20H15ClF3NO4S/c1-9-6-13(20(22,23)24)14(21)8-15(9)29-10-2-3-11-12(4-5-28-16(11)7-10)17-18(26)25-19(27)30-17/h2-3,6-8,12,17H,4-5H2,1H3,(H,25,26,27)/t12-,17?/m1/s1.
What are the key properties of 5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?
5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 457.86 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11561607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).