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

C25H20F3NO3S2 — CID 11755820

IUPAC2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]ethylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SC(C)c2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)ccc1OCC(=O)O
InChIInChI=1S/C25H20F3NO3S2/c1-14-11-19(8-10-21(14)32-13-23(30)31)33-15(2)17-5-9-20-22(12-17)34-24(29-20)16-3-6-18(7-4-16)25(26,27)28/h3-12,15H,13H2,1-2H3,(H,30,31)
InChIKeyANBFZARCCZIZMK-UHFFFAOYSA-N
MW503.57 g/mol
LogP7.61
Rot. Bonds7

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

2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]ethylsulfanyl]phenoxy]acetic acid (PubChem CID 11755820) has the molecular formula C25H20F3NO3S2 and a molecular weight of 503.57 g/mol. Its IUPAC name is 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]ethylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]ethylsulfanyl]phenoxy]acetic acid
PubChem CID11755820
Molecular FormulaC25H20F3NO3S2
Molecular Weight503.57 g/mol
Exact Mass503.08
IUPAC Name2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]ethylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SC(C)c2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)ccc1OCC(=O)O
InChIInChI=1S/C25H20F3NO3S2/c1-14-11-19(8-10-21(14)32-13-23(30)31)33-15(2)17-5-9-20-22(12-17)34-24(29-20)16-3-6-18(7-4-16)25(26,27)28/h3-12,15H,13H2,1-2H3,(H,30,31)
InChIKeyANBFZARCCZIZMK-UHFFFAOYSA-N
XLogP7.61
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]ethylsulfanyl]phenoxy]acetic acid with MolForge

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Related Compounds

GW 501516
CID 9803963
GW-0742
CID 9934458
Sodelglitazar
CID 9805950
2-[2-Methyl-4-(2-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethyl)phenoxy]acetic acid
CID 10274627
2-(2-Methyl-4-((4-methyl-2-(4-(trifluoromethyl)phenyl)thiazol-5-yl)methylselanyl)phenoxy)acetic acid
CID 11620299
PharmaGSID_47315
CID 10233356
2-[2-Methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]butylsulfanyl]phenoxy]acetic acid
CID 60166650
1-(1,3-Benzothiazol-2-yl)-2-[4-(5-phenylpentylsulfanyl)phenoxy]ethanone
CID 9868259
2-[4-[1-[2-[4-(Trifluoromethyl)phenyl]-4-methylthiazol-5-yl]-3-phenylpropylthio]-2-methylphenoxy]acetic acid
CID 11997929
2-(4-((4,5-Bis(4-methoxyphenyl)thiazol-2-yl)methylthio)-2-methylphenoxy)acetic Acid
CID 44626691
2-(4-((5-(4-(Trifluoromethyl)phenyl)-4-(4-methoxyphenyl)-thiazol-2-yl)methylthio)-2-methylphenoxy)acetic Acid
CID 44627637
2-[2-Methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid
CID 56940812

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]ethylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]ethylsulfanyl]phenoxy]acetic acid (CID 11755820) is 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]ethylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]ethylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]ethylsulfanyl]phenoxy]acetic acid is Cc1cc(SC(C)c2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]ethylsulfanyl]phenoxy]acetic acid?
The InChIKey is ANBFZARCCZIZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO3S2/c1-14-11-19(8-10-21(14)32-13-23(30)31)33-15(2)17-5-9-20-22(12-17)34-24(29-20)16-3-6-18(7-4-16)25(26,27)28/h3-12,15H,13H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]ethylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]ethylsulfanyl]phenoxy]acetic acid has a molecular weight of 503.57 g/mol, XLogP of 7.61, 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-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]ethylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 11755820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).