2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid

C22H17F3N2O3S2 — CID 10152015

IUPAC2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(OCC(=O)O)c2cc[nH]c12
InChIInChI=1S/C22H17F3N2O3S2/c1-12-18(32-21(27-12)13-2-4-14(5-3-13)22(23,24)25)11-31-17-7-6-16(30-10-19(28)29)15-8-9-26-20(15)17/h2-9,26H,10-11H2,1H3,(H,28,29)
InChIKeyAYILSCWBRHPYLU-UHFFFAOYSA-N
MW478.52 g/mol
LogP6.37
Rot. Bonds7

About 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid

2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid (PubChem CID 10152015) has the molecular formula C22H17F3N2O3S2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid
PubChem CID10152015
Molecular FormulaC22H17F3N2O3S2
Molecular Weight478.52 g/mol
Exact Mass478.06
IUPAC Name2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(OCC(=O)O)c2cc[nH]c12
InChIInChI=1S/C22H17F3N2O3S2/c1-12-18(32-21(27-12)13-2-4-14(5-3-13)22(23,24)25)11-31-17-7-6-16(30-10-19(28)29)15-8-9-26-20(15)17/h2-9,26H,10-11H2,1H3,(H,28,29)
InChIKeyAYILSCWBRHPYLU-UHFFFAOYSA-N
XLogP6.37
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid (CID 10152015) is 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(OCC(=O)O)c2cc[nH]c12.
What is the InChIKey of 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid?
The InChIKey is AYILSCWBRHPYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S2/c1-12-18(32-21(27-12)13-2-4-14(5-3-13)22(23,24)25)11-31-17-7-6-16(30-10-19(28)29)15-8-9-26-20(15)17/h2-9,26H,10-11H2,1H3,(H,28,29).
What are the key properties of 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid?
2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid has a molecular weight of 478.52 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid is sourced from PubChem (CID 10152015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).