3-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]-1,3-thiazolidine-2,4-dione

C17H17F3N2O4S — CID 87987446

IUPAC3-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]-1,3-thiazolidine-2,4-dione
SMILESCCCc1c(OCCCN2C(=O)CSC2=O)ccc2c(C(F)(F)F)onc12
InChIInChI=1S/C17H17F3N2O4S/c1-2-4-10-12(25-8-3-7-22-13(23)9-27-16(22)24)6-5-11-14(10)21-26-15(11)17(18,19)20/h5-6H,2-4,7-9H2,1H3
InChIKeyVFOAFEOHCSKNQF-UHFFFAOYSA-N
MW402.39 g/mol
LogP4.26
Rot. Bonds7

About 3-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]-1,3-thiazolidine-2,4-dione

3-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]-1,3-thiazolidine-2,4-dione (PubChem CID 87987446) has the molecular formula C17H17F3N2O4S and a molecular weight of 402.39 g/mol. Its IUPAC name is 3-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]-1,3-thiazolidine-2,4-dione
PubChem CID87987446
Molecular FormulaC17H17F3N2O4S
Molecular Weight402.39 g/mol
Exact Mass402.09
IUPAC Name3-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]-1,3-thiazolidine-2,4-dione
SMILESCCCc1c(OCCCN2C(=O)CSC2=O)ccc2c(C(F)(F)F)onc12
InChIInChI=1S/C17H17F3N2O4S/c1-2-4-10-12(25-8-3-7-22-13(23)9-27-16(22)24)6-5-11-14(10)21-26-15(11)17(18,19)20/h5-6H,2-4,7-9H2,1H3
InChIKeyVFOAFEOHCSKNQF-UHFFFAOYSA-N
XLogP4.26
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]-1,3-thiazolidine-2,4-dione (CID 87987446) is 3-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]-1,3-thiazolidine-2,4-dione is CCCc1c(OCCCN2C(=O)CSC2=O)ccc2c(C(F)(F)F)onc12.
What is the InChIKey of 3-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is VFOAFEOHCSKNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S/c1-2-4-10-12(25-8-3-7-22-13(23)9-27-16(22)24)6-5-11-14(10)21-26-15(11)17(18,19)20/h5-6H,2-4,7-9H2,1H3.
What are the key properties of 3-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]-1,3-thiazolidine-2,4-dione?
3-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 402.39 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87987446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).