2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid

C25H20F3NO3S2 — CID 10029074

IUPAC2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCCc1cc(SCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)ccc1OCC(=O)O
InChIInChI=1S/C25H20F3NO3S2/c1-2-16-12-19(8-10-21(16)32-13-23(30)31)33-14-15-3-9-20-22(11-15)34-24(29-20)17-4-6-18(7-5-17)25(26,27)28/h3-12H,2,13-14H2,1H3,(H,30,31)
InChIKeyLJMPHZOGTGPERL-UHFFFAOYSA-N
MW503.57 g/mol
LogP7.30
Rot. Bonds8

About 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid

2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10029074) has the molecular formula C25H20F3NO3S2 and a molecular weight of 503.57 g/mol. Its IUPAC name is 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10029074
Molecular FormulaC25H20F3NO3S2
Molecular Weight503.57 g/mol
Exact Mass503.08
IUPAC Name2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCCc1cc(SCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)ccc1OCC(=O)O
InChIInChI=1S/C25H20F3NO3S2/c1-2-16-12-19(8-10-21(16)32-13-23(30)31)33-14-15-3-9-20-22(11-15)34-24(29-20)17-4-6-18(7-5-17)25(26,27)28/h3-12H,2,13-14H2,1H3,(H,30,31)
InChIKeyLJMPHZOGTGPERL-UHFFFAOYSA-N
XLogP7.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid (CID 10029074) is 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid is CCc1cc(SCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is LJMPHZOGTGPERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO3S2/c1-2-16-12-19(8-10-21(16)32-13-23(30)31)33-14-15-3-9-20-22(11-15)34-24(29-20)17-4-6-18(7-5-17)25(26,27)28/h3-12H,2,13-14H2,1H3,(H,30,31).
What are the key properties of 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 503.57 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10029074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).