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

C28H21F3N2O4S — CID 44627735

IUPAC2-[5-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]indol-1-yl]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc4c(ccn4CC(=O)O)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H21F3N2O4S/c1-36-21-8-4-17(5-9-21)26-27(18-2-6-20(7-3-18)28(29,30)31)38-24(32-26)16-37-22-10-11-23-19(14-22)12-13-33(23)15-25(34)35/h2-14H,15-16H2,1H3,(H,34,35)
InChIKeySBSJCJWFVQOFSO-UHFFFAOYSA-N
MW538.55 g/mol
LogP7.12
Rot. Bonds8

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

2-[5-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]indol-1-yl]acetic acid (PubChem CID 44627735) has the molecular formula C28H21F3N2O4S and a molecular weight of 538.55 g/mol. Its IUPAC name is 2-[5-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]indol-1-yl]acetic acid
PubChem CID44627735
Molecular FormulaC28H21F3N2O4S
Molecular Weight538.55 g/mol
Exact Mass538.12
IUPAC Name2-[5-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]indol-1-yl]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc4c(ccn4CC(=O)O)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H21F3N2O4S/c1-36-21-8-4-17(5-9-21)26-27(18-2-6-20(7-3-18)28(29,30)31)38-24(32-26)16-37-22-10-11-23-19(14-22)12-13-33(23)15-25(34)35/h2-14H,15-16H2,1H3,(H,34,35)
InChIKeySBSJCJWFVQOFSO-UHFFFAOYSA-N
XLogP7.12
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]indol-1-yl]acetic acid (CID 44627735) is 2-[5-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]indol-1-yl]acetic acid is COc1ccc(-c2nc(COc3ccc4c(ccn4CC(=O)O)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[5-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]indol-1-yl]acetic acid?
The InChIKey is SBSJCJWFVQOFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O4S/c1-36-21-8-4-17(5-9-21)26-27(18-2-6-20(7-3-18)28(29,30)31)38-24(32-26)16-37-22-10-11-23-19(14-22)12-13-33(23)15-25(34)35/h2-14H,15-16H2,1H3,(H,34,35).
What are the key properties of 2-[5-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]indol-1-yl]acetic acid?
2-[5-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]indol-1-yl]acetic acid has a molecular weight of 538.55 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 44627735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).