2-hydroxy-4-[3-[4-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]phenyl]benzoic acid

C24H20N2O4S — CID 162757186

IUPAC2-hydroxy-4-[3-[4-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1cccc(OCc2nc(C)c(-c3cccc(-c4ccc(C(=O)O)c(O)c4)c3)s2)n1
InChIInChI=1S/C24H20N2O4S/c1-14-5-3-8-21(25-14)30-13-22-26-15(2)23(31-22)18-7-4-6-16(11-18)17-9-10-19(24(28)29)20(27)12-17/h3-12,27H,13H2,1-2H3,(H,28,29)
InChIKeyJGMFHKFAPBRQIE-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.47
Rot. Bonds6

About 2-hydroxy-4-[3-[4-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]phenyl]benzoic acid

2-hydroxy-4-[3-[4-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757186) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-hydroxy-4-[3-[4-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[3-[4-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757186
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name2-hydroxy-4-[3-[4-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1cccc(OCc2nc(C)c(-c3cccc(-c4ccc(C(=O)O)c(O)c4)c3)s2)n1
InChIInChI=1S/C24H20N2O4S/c1-14-5-3-8-21(25-14)30-13-22-26-15(2)23(31-22)18-7-4-6-16(11-18)17-9-10-19(24(28)29)20(27)12-17/h3-12,27H,13H2,1-2H3,(H,28,29)
InChIKeyJGMFHKFAPBRQIE-UHFFFAOYSA-N
XLogP5.47
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757186) is 2-hydroxy-4-[3-[4-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[3-[4-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[3-[4-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1cccc(OCc2nc(C)c(-c3cccc(-c4ccc(C(=O)O)c(O)c4)c3)s2)n1.
What is the InChIKey of 2-hydroxy-4-[3-[4-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is JGMFHKFAPBRQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-14-5-3-8-21(25-14)30-13-22-26-15(2)23(31-22)18-7-4-6-16(11-18)17-9-10-19(24(28)29)20(27)12-17/h3-12,27H,13H2,1-2H3,(H,28,29).
What are the key properties of 2-hydroxy-4-[3-[4-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
2-hydroxy-4-[3-[4-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 432.50 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[3-[4-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).