3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid

C20H14ClF4NO3S — CID 90443676

IUPAC3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)c(F)c3)nsc2CF)c(F)c1
InChIInChI=1S/C20H14ClF4NO3S/c21-13-3-2-11(7-14(13)23)19-12(17(8-22)30-26-19)9-29-20-15(24)5-10(6-16(20)25)1-4-18(27)28/h2-3,5-7H,1,4,8-9H2,(H,27,28)
InChIKeyNFIQSOIOBXWATK-UHFFFAOYSA-N
MW459.85 g/mol
LogP5.95
Rot. Bonds8

About 3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid

3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 90443676) has the molecular formula C20H14ClF4NO3S and a molecular weight of 459.85 g/mol. Its IUPAC name is 3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID90443676
Molecular FormulaC20H14ClF4NO3S
Molecular Weight459.85 g/mol
Exact Mass459.03
IUPAC Name3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)c(F)c3)nsc2CF)c(F)c1
InChIInChI=1S/C20H14ClF4NO3S/c21-13-3-2-11(7-14(13)23)19-12(17(8-22)30-26-19)9-29-20-15(24)5-10(6-16(20)25)1-4-18(27)28/h2-3,5-7H,1,4,8-9H2,(H,27,28)
InChIKeyNFIQSOIOBXWATK-UHFFFAOYSA-N
XLogP5.95
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.85
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 90443676) is 3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)c(F)c3)nsc2CF)c(F)c1.
What is the InChIKey of 3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is NFIQSOIOBXWATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4NO3S/c21-13-3-2-11(7-14(13)23)19-12(17(8-22)30-26-19)9-29-20-15(24)5-10(6-16(20)25)1-4-18(27)28/h2-3,5-7H,1,4,8-9H2,(H,27,28).
What are the key properties of 3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 459.85 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 90443676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).