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

C24H21F3N2O2S2 — CID 11431816

IUPAC2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C24H21F3N2O2S2/c1-14(2)22-20(33-23(28-22)15-3-5-17(6-4-15)24(25,26)27)13-32-18-7-8-19-16(11-18)9-10-29(19)12-21(30)31/h3-11,14H,12-13H2,1-2H3,(H,30,31)
InChIKeyCGEBIRHUOHJUJU-UHFFFAOYSA-N
MW490.57 g/mol
LogP7.28
Rot. Bonds7

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

2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid (PubChem CID 11431816) has the molecular formula C24H21F3N2O2S2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid
PubChem CID11431816
Molecular FormulaC24H21F3N2O2S2
Molecular Weight490.57 g/mol
Exact Mass490.10
IUPAC Name2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C24H21F3N2O2S2/c1-14(2)22-20(33-23(28-22)15-3-5-17(6-4-15)24(25,26)27)13-32-18-7-8-19-16(11-18)9-10-29(19)12-21(30)31/h3-11,14H,12-13H2,1-2H3,(H,30,31)
InChIKeyCGEBIRHUOHJUJU-UHFFFAOYSA-N
XLogP7.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid (CID 11431816) is 2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid is CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc2c(ccn2CC(=O)O)c1.
What is the InChIKey of 2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid?
The InChIKey is CGEBIRHUOHJUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O2S2/c1-14(2)22-20(33-23(28-22)15-3-5-17(6-4-15)24(25,26)27)13-32-18-7-8-19-16(11-18)9-10-29(19)12-21(30)31/h3-11,14H,12-13H2,1-2H3,(H,30,31).
What are the key properties of 2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid?
2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid has a molecular weight of 490.57 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid is sourced from PubChem (CID 11431816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).