4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid

C23H17FN2O4S — CID 162757161

IUPAC4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(COc2ccc(F)cn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C23H17FN2O4S/c1-13-22(31-21(26-13)12-30-20-8-6-17(24)11-25-20)16-4-2-3-14(9-16)15-5-7-18(23(28)29)19(27)10-15/h2-11,27H,12H2,1H3,(H,28,29)
InChIKeyKWRKIJNJQBOXAX-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.30
Rot. Bonds6

About 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid

4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid (PubChem CID 162757161) has the molecular formula C23H17FN2O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
PubChem CID162757161
Molecular FormulaC23H17FN2O4S
Molecular Weight436.46 g/mol
Exact Mass436.09
IUPAC Name4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(COc2ccc(F)cn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C23H17FN2O4S/c1-13-22(31-21(26-13)12-30-20-8-6-17(24)11-25-20)16-4-2-3-14(9-16)15-5-7-18(23(28)29)19(27)10-15/h2-11,27H,12H2,1H3,(H,28,29)
InChIKeyKWRKIJNJQBOXAX-UHFFFAOYSA-N
XLogP5.30
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid (CID 162757161) is 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid is Cc1nc(COc2ccc(F)cn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The InChIKey is KWRKIJNJQBOXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4S/c1-13-22(31-21(26-13)12-30-20-8-6-17(24)11-25-20)16-4-2-3-14(9-16)15-5-7-18(23(28)29)19(27)10-15/h2-11,27H,12H2,1H3,(H,28,29).
What are the key properties of 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid has a molecular weight of 436.46 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 162757161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).