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

C23H24F3NO4S2 — CID 71069783

IUPAC2-[5-(methoxymethyl)-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCOCc1cc(OCC(=O)O)c(C)cc1SCC1SC(c2ccc(C(F)(F)F)cc2)=NC1C
InChIInChI=1S/C23H24F3NO4S2/c1-13-8-19(16(10-30-3)9-18(13)31-11-21(28)29)32-12-20-14(2)27-22(33-20)15-4-6-17(7-5-15)23(24,25)26/h4-9,14,20H,10-12H2,1-3H3,(H,28,29)
InChIKeyIWPXNBITEJYCMA-UHFFFAOYSA-N
MW499.58 g/mol
LogP5.67
Rot. Bonds9

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

2-[5-(methoxymethyl)-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 71069783) has the molecular formula C23H24F3NO4S2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 2-[5-(methoxymethyl)-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-(methoxymethyl)-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID71069783
Molecular FormulaC23H24F3NO4S2
Molecular Weight499.58 g/mol
Exact Mass499.11
IUPAC Name2-[5-(methoxymethyl)-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCOCc1cc(OCC(=O)O)c(C)cc1SCC1SC(c2ccc(C(F)(F)F)cc2)=NC1C
InChIInChI=1S/C23H24F3NO4S2/c1-13-8-19(16(10-30-3)9-18(13)31-11-21(28)29)32-12-20-14(2)27-22(33-20)15-4-6-17(7-5-15)23(24,25)26/h4-9,14,20H,10-12H2,1-3H3,(H,28,29)
InChIKeyIWPXNBITEJYCMA-UHFFFAOYSA-N
XLogP5.67
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(methoxymethyl)-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-(methoxymethyl)-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid (CID 71069783) is 2-[5-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid is COCc1cc(OCC(=O)O)c(C)cc1SCC1SC(c2ccc(C(F)(F)F)cc2)=NC1C.
What is the InChIKey of 2-[5-(methoxymethyl)-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is IWPXNBITEJYCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO4S2/c1-13-8-19(16(10-30-3)9-18(13)31-11-21(28)29)32-12-20-14(2)27-22(33-20)15-4-6-17(7-5-15)23(24,25)26/h4-9,14,20H,10-12H2,1-3H3,(H,28,29).
What are the key properties of 2-[5-(methoxymethyl)-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
2-[5-(methoxymethyl)-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 499.58 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methoxymethyl)-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 71069783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).