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

C22H17F3N2O2S — CID 11676334

IUPAC2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C22H17F3N2O2S/c1-13-19(30-21(26-13)14-6-8-16(9-7-14)22(23,24)25)12-27-11-15(10-20(28)29)17-4-2-3-5-18(17)27/h2-9,11H,10,12H2,1H3,(H,28,29)
InChIKeyGFZLVWMRCUCCRL-UHFFFAOYSA-N
MW430.45 g/mol
LogP5.77
Rot. Bonds5

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

2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]acetic acid (PubChem CID 11676334) has the molecular formula C22H17F3N2O2S and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]acetic acid
PubChem CID11676334
Molecular FormulaC22H17F3N2O2S
Molecular Weight430.45 g/mol
Exact Mass430.10
IUPAC Name2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C22H17F3N2O2S/c1-13-19(30-21(26-13)14-6-8-16(9-7-14)22(23,24)25)12-27-11-15(10-20(28)29)17-4-2-3-5-18(17)27/h2-9,11H,10,12H2,1H3,(H,28,29)
InChIKeyGFZLVWMRCUCCRL-UHFFFAOYSA-N
XLogP5.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]acetic acid (CID 11676334) is 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cc(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]acetic acid?
The InChIKey is GFZLVWMRCUCCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2S/c1-13-19(30-21(26-13)14-6-8-16(9-7-14)22(23,24)25)12-27-11-15(10-20(28)29)17-4-2-3-5-18(17)27/h2-9,11H,10,12H2,1H3,(H,28,29).
What are the key properties of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]acetic acid?
2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]acetic acid has a molecular weight of 430.45 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 11676334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).