2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid

C41H34F6N4O6S3 — CID 175188913

IUPAC2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid
SMILESCc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(C(=O)O)C(Oc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C)C(=O)O
InChIInChI=1S/C41H34F6N4O6S3/c1-21-17-29(58-19-31-23(3)49-51(50-31)28-11-9-27(10-12-28)41(45,46)47)13-15-32(21)56-35(38(52)53)36(39(54)55)57-33-16-14-30(18-22(33)2)59-20-34-24(4)48-37(60-34)25-5-7-26(8-6-25)40(42,43)44/h5-18,35-36H,19-20H2,1-4H3,(H,52,53)(H,54,55)
InChIKeyLEQWSVXZXKLWHH-UHFFFAOYSA-N
MW888.93 g/mol
LogP10.61
Rot. Bonds15

About 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid

2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid (PubChem CID 175188913) has the molecular formula C41H34F6N4O6S3 and a molecular weight of 888.93 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid
PubChem CID175188913
Molecular FormulaC41H34F6N4O6S3
Molecular Weight888.93 g/mol
Exact Mass888.15
IUPAC Name2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid
SMILESCc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(C(=O)O)C(Oc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C)C(=O)O
InChIInChI=1S/C41H34F6N4O6S3/c1-21-17-29(58-19-31-23(3)49-51(50-31)28-11-9-27(10-12-28)41(45,46)47)13-15-32(21)56-35(38(52)53)36(39(54)55)57-33-16-14-30(18-22(33)2)59-20-34-24(4)48-37(60-34)25-5-7-26(8-6-25)40(42,43)44/h5-18,35-36H,19-20H2,1-4H3,(H,52,53)(H,54,55)
InChIKeyLEQWSVXZXKLWHH-UHFFFAOYSA-N
XLogP10.61
TPSA136.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.93
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid?
The IUPAC name of 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid (CID 175188913) is 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid is Cc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(C(=O)O)C(Oc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C)C(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid?
The InChIKey is LEQWSVXZXKLWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34F6N4O6S3/c1-21-17-29(58-19-31-23(3)49-51(50-31)28-11-9-27(10-12-28)41(45,46)47)13-15-32(21)56-35(38(52)53)36(39(54)55)57-33-16-14-30(18-22(33)2)59-20-34-24(4)48-37(60-34)25-5-7-26(8-6-25)40(42,43)44/h5-18,35-36H,19-20H2,1-4H3,(H,52,53)(H,54,55).
What are the key properties of 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid?
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid has a molecular weight of 888.93 g/mol, XLogP of 10.61, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid is sourced from PubChem (CID 175188913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).