2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid

C22H22F3NO4S2 — CID 71069786

IUPAC2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCC1SC(c2ccc(C(F)(F)F)cc2)=NC1C
InChIInChI=1S/C22H22F3NO4S2/c1-12-8-18(17(29-3)9-16(12)30-10-20(27)28)31-11-19-13(2)26-21(32-19)14-4-6-15(7-5-14)22(23,24)25/h4-9,13,19H,10-11H2,1-3H3,(H,27,28)
InChIKeyJESDXSCNSXYEOM-UHFFFAOYSA-N
MW485.55 g/mol
LogP5.53
Rot. Bonds8

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

2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 71069786) has the molecular formula C22H22F3NO4S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID71069786
Molecular FormulaC22H22F3NO4S2
Molecular Weight485.55 g/mol
Exact Mass485.09
IUPAC Name2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCC1SC(c2ccc(C(F)(F)F)cc2)=NC1C
InChIInChI=1S/C22H22F3NO4S2/c1-12-8-18(17(29-3)9-16(12)30-10-20(27)28)31-11-19-13(2)26-21(32-19)14-4-6-15(7-5-14)22(23,24)25/h4-9,13,19H,10-11H2,1-3H3,(H,27,28)
InChIKeyJESDXSCNSXYEOM-UHFFFAOYSA-N
XLogP5.53
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid (CID 71069786) is 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid is COc1cc(OCC(=O)O)c(C)cc1SCC1SC(c2ccc(C(F)(F)F)cc2)=NC1C.
What is the InChIKey of 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is JESDXSCNSXYEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4S2/c1-12-8-18(17(29-3)9-16(12)30-10-20(27)28)31-11-19-13(2)26-21(32-19)14-4-6-15(7-5-14)22(23,24)25/h4-9,13,19H,10-11H2,1-3H3,(H,27,28).
What are the key properties of 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 485.55 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 71069786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).