ethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate

C25H26F3NO3S — CID 146663939

IUPACethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate
SMILESCCOC(=O)CCc1nc2ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc2s1
InChIInChI=1S/C25H26F3NO3S/c1-2-31-24(30)12-11-23-29-21-10-8-18(14-22(21)33-23)32-15-16-7-9-19(17-5-3-4-6-17)20(13-16)25(26,27)28/h7-10,13-14,17H,2-6,11-12,15H2,1H3
InChIKeyOWVUYPNLANAWPJ-UHFFFAOYSA-N
MW477.55 g/mol
LogP7.05
Rot. Bonds8

About ethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate

ethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate (PubChem CID 146663939) has the molecular formula C25H26F3NO3S and a molecular weight of 477.55 g/mol. Its IUPAC name is ethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate
PubChem CID146663939
Molecular FormulaC25H26F3NO3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Nameethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate
SMILESCCOC(=O)CCc1nc2ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc2s1
InChIInChI=1S/C25H26F3NO3S/c1-2-31-24(30)12-11-23-29-21-10-8-18(14-22(21)33-23)32-15-16-7-9-19(17-5-3-4-6-17)20(13-16)25(26,27)28/h7-10,13-14,17H,2-6,11-12,15H2,1H3
InChIKeyOWVUYPNLANAWPJ-UHFFFAOYSA-N
XLogP7.05
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate?
The IUPAC name of ethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate (CID 146663939) is ethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate is CCOC(=O)CCc1nc2ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc2s1.
What is the InChIKey of ethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate?
The InChIKey is OWVUYPNLANAWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3S/c1-2-31-24(30)12-11-23-29-21-10-8-18(14-22(21)33-23)32-15-16-7-9-19(17-5-3-4-6-17)20(13-16)25(26,27)28/h7-10,13-14,17H,2-6,11-12,15H2,1H3.
What are the key properties of ethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate?
ethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate has a molecular weight of 477.55 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate is sourced from PubChem (CID 146663939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).