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

C27H19F3N2O4S2 — CID 142919964

IUPAC2-[2-methyl-4-[3-(1,3-thiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]sulfanylphenoxy]acetic acid
SMILESCc1cc(Sn2cc(-c3nccs3)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)ccc1OCC(=O)O
InChIInChI=1S/C27H19F3N2O4S2/c1-16-12-20(7-9-24(16)35-15-25(33)34)38-32-14-22(26-31-10-11-37-26)21-13-18(4-8-23(21)32)17-2-5-19(6-3-17)36-27(28,29)30/h2-14H,15H2,1H3,(H,33,34)
InChIKeyXBALXNNNVIKTTJ-UHFFFAOYSA-N
MW556.59 g/mol
LogP7.66
Rot. Bonds8

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

2-[2-methyl-4-[3-(1,3-thiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]sulfanylphenoxy]acetic acid (PubChem CID 142919964) has the molecular formula C27H19F3N2O4S2 and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-(1,3-thiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[3-(1,3-thiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]sulfanylphenoxy]acetic acid
PubChem CID142919964
Molecular FormulaC27H19F3N2O4S2
Molecular Weight556.59 g/mol
Exact Mass556.07
IUPAC Name2-[2-methyl-4-[3-(1,3-thiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]sulfanylphenoxy]acetic acid
SMILESCc1cc(Sn2cc(-c3nccs3)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)ccc1OCC(=O)O
InChIInChI=1S/C27H19F3N2O4S2/c1-16-12-20(7-9-24(16)35-15-25(33)34)38-32-14-22(26-31-10-11-37-26)21-13-18(4-8-23(21)32)17-2-5-19(6-3-17)36-27(28,29)30/h2-14H,15H2,1H3,(H,33,34)
InChIKeyXBALXNNNVIKTTJ-UHFFFAOYSA-N
XLogP7.66
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
CID 117076984
[4-({3-Isopropyl-5-[4-(trifluoromethyl)phenyl]-1H-indol-1-yl}sulfonyl)-2-methyl-phenoxy]acetic acid
CID 9958689
2-[2-Ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methylsulfanyl]phenoxy]acetic acid
CID 10029074
2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1H-indol-4-yl]oxy]acetic acid
CID 10152015
2-[1-Methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid
CID 10311203
2-[2-Methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 10323281
2-[1-[[4-Propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid
CID 11236843
{1-[4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethyl]-1H-indol-6-yloxy}-acetic acid
CID 11496025
2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-6-yl]oxyacetic Acid
CID 11510909
{1-[4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethyl]-1H-indol-4-yloxy} acetic acid
CID 11532408
{1-[4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethyl]-1H-indol-5-yloxy}-acetic acid
CID 11532409
(1-{2-[4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-yl]-ethyl}-1H-indol-5-yloxy)-acetic acid
CID 11554384

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[3-(1,3-thiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[3-(1,3-thiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]sulfanylphenoxy]acetic acid (CID 142919964) is 2-[2-methyl-4-[3-(1,3-thiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[3-(1,3-thiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[3-(1,3-thiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]sulfanylphenoxy]acetic acid is Cc1cc(Sn2cc(-c3nccs3)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[3-(1,3-thiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]sulfanylphenoxy]acetic acid?
The InChIKey is XBALXNNNVIKTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N2O4S2/c1-16-12-20(7-9-24(16)35-15-25(33)34)38-32-14-22(26-31-10-11-37-26)21-13-18(4-8-23(21)32)17-2-5-19(6-3-17)36-27(28,29)30/h2-14H,15H2,1H3,(H,33,34).
What are the key properties of 2-[2-methyl-4-[3-(1,3-thiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[3-(1,3-thiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]sulfanylphenoxy]acetic acid has a molecular weight of 556.59 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[3-(1,3-thiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 142919964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).