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

C24H18F3NO3S2 — CID 10345429

IUPAC2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)ccc1OCC(=O)O
InChIInChI=1S/C24H18F3NO3S2/c1-14-10-18(7-9-20(14)31-12-22(29)30)32-13-15-2-8-19-21(11-15)33-23(28-19)16-3-5-17(6-4-16)24(25,26)27/h2-11H,12-13H2,1H3,(H,29,30)
InChIKeyGXIYVCYZNMIEBO-UHFFFAOYSA-N
MW489.54 g/mol
LogP7.05
Rot. Bonds7

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

2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10345429) has the molecular formula C24H18F3NO3S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10345429
Molecular FormulaC24H18F3NO3S2
Molecular Weight489.54 g/mol
Exact Mass489.07
IUPAC Name2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)ccc1OCC(=O)O
InChIInChI=1S/C24H18F3NO3S2/c1-14-10-18(7-9-20(14)31-12-22(29)30)32-13-15-2-8-19-21(11-15)33-23(28-19)16-3-5-17(6-4-16)24(25,26)27/h2-11H,12-13H2,1H3,(H,29,30)
InChIKeyGXIYVCYZNMIEBO-UHFFFAOYSA-N
XLogP7.05
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid (CID 10345429) is 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is GXIYVCYZNMIEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3S2/c1-14-10-18(7-9-20(14)31-12-22(29)30)32-13-15-2-8-19-21(11-15)33-23(28-19)16-3-5-17(6-4-16)24(25,26)27/h2-11H,12-13H2,1H3,(H,29,30).
What are the key properties of 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 489.54 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10345429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).