5-[(1R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione

C18H12ClF3N2O3S — CID 11560996

IUPAC5-[(1R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C([C@@H]2CCc3cc(Oc4ncc(C(F)(F)F)cc4Cl)ccc32)S1
InChIInChI=1S/C18H12ClF3N2O3S/c19-13-6-9(18(20,21)22)7-23-16(13)27-10-2-4-11-8(5-10)1-3-12(11)14-15(25)24-17(26)28-14/h2,4-7,12,14H,1,3H2,(H,24,25,26)/t12-,14?/m1/s1
InChIKeyCMDULHFEHTWTFH-PUODRLBUSA-N
MW428.82 g/mol
LogP4.93
Rot. Bonds3

About 5-[(1R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione

5-[(1R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 11560996) has the molecular formula C18H12ClF3N2O3S and a molecular weight of 428.82 g/mol. Its IUPAC name is 5-[(1R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
PubChem CID11560996
Molecular FormulaC18H12ClF3N2O3S
Molecular Weight428.82 g/mol
Exact Mass428.02
IUPAC Name5-[(1R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C([C@@H]2CCc3cc(Oc4ncc(C(F)(F)F)cc4Cl)ccc32)S1
InChIInChI=1S/C18H12ClF3N2O3S/c19-13-6-9(18(20,21)22)7-23-16(13)27-10-2-4-11-8(5-10)1-3-12(11)14-15(25)24-17(26)28-14/h2,4-7,12,14H,1,3H2,(H,24,25,26)/t12-,14?/m1/s1
InChIKeyCMDULHFEHTWTFH-PUODRLBUSA-N
XLogP4.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.82
LogP ≤ 54.93
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-[(1R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(1R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (CID 11560996) is 5-[(1R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(1R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(1R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C([C@@H]2CCc3cc(Oc4ncc(C(F)(F)F)cc4Cl)ccc32)S1.
What is the InChIKey of 5-[(1R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is CMDULHFEHTWTFH-PUODRLBUSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3S/c19-13-6-9(18(20,21)22)7-23-16(13)27-10-2-4-11-8(5-10)1-3-12(11)14-15(25)24-17(26)28-14/h2,4-7,12,14H,1,3H2,(H,24,25,26)/t12-,14?/m1/s1.
What are the key properties of 5-[(1R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
5-[(1R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 428.82 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11560996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).