2-[[4-[2-[4-(4-fluorophenyl)-2-methoxycarbonylphenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C23H22FNO5S2 — CID 59759379

IUPAC2-[[4-[2-[4-(4-fluorophenyl)-2-methoxycarbonylphenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)ccc1OCCc1csc(SC(C)(C)C(=O)O)n1
InChIInChI=1S/C23H22FNO5S2/c1-23(2,21(27)28)32-22-25-17(13-31-22)10-11-30-19-9-6-15(12-18(19)20(26)29-3)14-4-7-16(24)8-5-14/h4-9,12-13H,10-11H2,1-3H3,(H,27,28)
InChIKeyHEGFBPVMOFRWNZ-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.31
Rot. Bonds9

About 2-[[4-[2-[4-(4-fluorophenyl)-2-methoxycarbonylphenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[4-(4-fluorophenyl)-2-methoxycarbonylphenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759379) has the molecular formula C23H22FNO5S2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4-fluorophenyl)-2-methoxycarbonylphenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-(4-fluorophenyl)-2-methoxycarbonylphenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59759379
Molecular FormulaC23H22FNO5S2
Molecular Weight475.56 g/mol
Exact Mass475.09
IUPAC Name2-[[4-[2-[4-(4-fluorophenyl)-2-methoxycarbonylphenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)ccc1OCCc1csc(SC(C)(C)C(=O)O)n1
InChIInChI=1S/C23H22FNO5S2/c1-23(2,21(27)28)32-22-25-17(13-31-22)10-11-30-19-9-6-15(12-18(19)20(26)29-3)14-4-7-16(24)8-5-14/h4-9,12-13H,10-11H2,1-3H3,(H,27,28)
InChIKeyHEGFBPVMOFRWNZ-UHFFFAOYSA-N
XLogP5.31
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(4-fluorophenyl)-2-methoxycarbonylphenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[4-(4-fluorophenyl)-2-methoxycarbonylphenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759379) is 2-[[4-[2-[4-(4-fluorophenyl)-2-methoxycarbonylphenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[4-(4-fluorophenyl)-2-methoxycarbonylphenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[4-(4-fluorophenyl)-2-methoxycarbonylphenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is COC(=O)c1cc(-c2ccc(F)cc2)ccc1OCCc1csc(SC(C)(C)C(=O)O)n1.
What is the InChIKey of 2-[[4-[2-[4-(4-fluorophenyl)-2-methoxycarbonylphenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is HEGFBPVMOFRWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO5S2/c1-23(2,21(27)28)32-22-25-17(13-31-22)10-11-30-19-9-6-15(12-18(19)20(26)29-3)14-4-7-16(24)8-5-14/h4-9,12-13H,10-11H2,1-3H3,(H,27,28).
What are the key properties of 2-[[4-[2-[4-(4-fluorophenyl)-2-methoxycarbonylphenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[4-(4-fluorophenyl)-2-methoxycarbonylphenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 475.56 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(4-fluorophenyl)-2-methoxycarbonylphenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).