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

C23H24F3NO4S2 — CID 71069787

IUPACmethyl 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(OC)c(SCC2SC(c3ccc(C(F)(F)F)cc3)=NC2C)cc1C
InChIInChI=1S/C23H24F3NO4S2/c1-13-9-19(18(29-3)10-17(13)31-11-21(28)30-4)32-12-20-14(2)27-22(33-20)15-5-7-16(8-6-15)23(24,25)26/h5-10,14,20H,11-12H2,1-4H3
InChIKeyJJTYPLQJHSRZOM-UHFFFAOYSA-N
MW499.58 g/mol
LogP5.62
Rot. Bonds8

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

methyl 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate (PubChem CID 71069787) has the molecular formula C23H24F3NO4S2 and a molecular weight of 499.58 g/mol. Its IUPAC name is methyl 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
PubChem CID71069787
Molecular FormulaC23H24F3NO4S2
Molecular Weight499.58 g/mol
Exact Mass499.11
IUPAC Namemethyl 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(OC)c(SCC2SC(c3ccc(C(F)(F)F)cc3)=NC2C)cc1C
InChIInChI=1S/C23H24F3NO4S2/c1-13-9-19(18(29-3)10-17(13)31-11-21(28)30-4)32-12-20-14(2)27-22(33-20)15-5-7-16(8-6-15)23(24,25)26/h5-10,14,20H,11-12H2,1-4H3
InChIKeyJJTYPLQJHSRZOM-UHFFFAOYSA-N
XLogP5.62
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The IUPAC name of methyl 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate (CID 71069787) is methyl 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate is COC(=O)COc1cc(OC)c(SCC2SC(c3ccc(C(F)(F)F)cc3)=NC2C)cc1C.
What is the InChIKey of methyl 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The InChIKey is JJTYPLQJHSRZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO4S2/c1-13-9-19(18(29-3)10-17(13)31-11-21(28)30-4)32-12-20-14(2)27-22(33-20)15-5-7-16(8-6-15)23(24,25)26/h5-10,14,20H,11-12H2,1-4H3.
What are the key properties of methyl 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
methyl 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate has a molecular weight of 499.58 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 71069787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).