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

C21H18F3NO4S — CID 11711814

IUPAC5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(C(F)(F)F)c(C)cc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O
InChIInChI=1S/C21H18F3NO4S/c1-10-8-16(11(2)7-15(10)21(22,23)24)29-12-3-4-13-14(5-6-28-17(13)9-12)18-19(26)25-20(27)30-18/h3-4,7-9,14,18H,5-6H2,1-2H3,(H,25,26,27)/t14-,18?/m1/s1
InChIKeyICZZMGPEVSWGDB-IKJXHCRLSA-N
MW437.44 g/mol
LogP5.33
Rot. Bonds3

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

5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 11711814) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
PubChem CID11711814
Molecular FormulaC21H18F3NO4S
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Name5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(C(F)(F)F)c(C)cc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O
InChIInChI=1S/C21H18F3NO4S/c1-10-8-16(11(2)7-15(10)21(22,23)24)29-12-3-4-13-14(5-6-28-17(13)9-12)18-19(26)25-20(27)30-18/h3-4,7-9,14,18H,5-6H2,1-2H3,(H,25,26,27)/t14-,18?/m1/s1
InChIKeyICZZMGPEVSWGDB-IKJXHCRLSA-N
XLogP5.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.33
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-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione (CID 11711814) is 5-[(4R)-7-[2,5-dimethyl-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-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione is Cc1cc(C(F)(F)F)c(C)cc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O.
What is the InChIKey of 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ICZZMGPEVSWGDB-IKJXHCRLSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-10-8-16(11(2)7-15(10)21(22,23)24)29-12-3-4-13-14(5-6-28-17(13)9-12)18-19(26)25-20(27)30-18/h3-4,7-9,14,18H,5-6H2,1-2H3,(H,25,26,27)/t14-,18?/m1/s1.
What are the key properties of 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?
5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 437.44 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11711814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).