3-[2,4-dimethoxy-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoic acid

C23H22F3NO4S2 — CID 10195885

IUPAC3-[2,4-dimethoxy-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoic acid
SMILESCOc1cc(OC)c(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1CCC(=O)O
InChIInChI=1S/C23H22F3NO4S2/c1-13-20(33-22(27-13)14-4-7-16(8-5-14)23(24,25)26)12-32-19-10-15(6-9-21(28)29)17(30-2)11-18(19)31-3/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H,28,29)
InChIKeyBEMFECXVAHZOJO-UHFFFAOYSA-N
MW497.56 g/mol
LogP6.46
Rot. Bonds9

About 3-[2,4-dimethoxy-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoic acid

3-[2,4-dimethoxy-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoic acid (PubChem CID 10195885) has the molecular formula C23H22F3NO4S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 3-[2,4-dimethoxy-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2,4-dimethoxy-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoic acid
PubChem CID10195885
Molecular FormulaC23H22F3NO4S2
Molecular Weight497.56 g/mol
Exact Mass497.09
IUPAC Name3-[2,4-dimethoxy-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoic acid
SMILESCOc1cc(OC)c(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1CCC(=O)O
InChIInChI=1S/C23H22F3NO4S2/c1-13-20(33-22(27-13)14-4-7-16(8-5-14)23(24,25)26)12-32-19-10-15(6-9-21(28)29)17(30-2)11-18(19)31-3/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H,28,29)
InChIKeyBEMFECXVAHZOJO-UHFFFAOYSA-N
XLogP6.46
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethoxy-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoic acid?
The IUPAC name of 3-[2,4-dimethoxy-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoic acid (CID 10195885) is 3-[2,4-dimethoxy-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2,4-dimethoxy-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2,4-dimethoxy-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoic acid is COc1cc(OC)c(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1CCC(=O)O.
What is the InChIKey of 3-[2,4-dimethoxy-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoic acid?
The InChIKey is BEMFECXVAHZOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4S2/c1-13-20(33-22(27-13)14-4-7-16(8-5-14)23(24,25)26)12-32-19-10-15(6-9-21(28)29)17(30-2)11-18(19)31-3/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H,28,29).
What are the key properties of 3-[2,4-dimethoxy-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoic acid?
3-[2,4-dimethoxy-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoic acid has a molecular weight of 497.56 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethoxy-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoic acid is sourced from PubChem (CID 10195885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).