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

C24H17N3O4S — CID 162757154

IUPAC4-[3-[2-[(5-cyano-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(COc2ccc(C#N)cn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C24H17N3O4S/c1-14-23(32-22(27-14)13-31-21-8-5-15(11-25)12-26-21)18-4-2-3-16(9-18)17-6-7-19(24(29)30)20(28)10-17/h2-10,12,28H,13H2,1H3,(H,29,30)
InChIKeyABKRBKGNELTKCW-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.03
Rot. Bonds6

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

4-[3-[2-[(5-cyano-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid (PubChem CID 162757154) has the molecular formula C24H17N3O4S and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-[3-[2-[(5-cyano-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[(5-cyano-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
PubChem CID162757154
Molecular FormulaC24H17N3O4S
Molecular Weight443.48 g/mol
Exact Mass443.09
IUPAC Name4-[3-[2-[(5-cyano-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(COc2ccc(C#N)cn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C24H17N3O4S/c1-14-23(32-22(27-14)13-31-21-8-5-15(11-25)12-26-21)18-4-2-3-16(9-18)17-6-7-19(24(29)30)20(28)10-17/h2-10,12,28H,13H2,1H3,(H,29,30)
InChIKeyABKRBKGNELTKCW-UHFFFAOYSA-N
XLogP5.03
TPSA116.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(5-cyano-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-[2-[(5-cyano-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid (CID 162757154) is 4-[3-[2-[(5-cyano-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-[2-[(5-cyano-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-[2-[(5-cyano-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid is Cc1nc(COc2ccc(C#N)cn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 4-[3-[2-[(5-cyano-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The InChIKey is ABKRBKGNELTKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4S/c1-14-23(32-22(27-14)13-31-21-8-5-15(11-25)12-26-21)18-4-2-3-16(9-18)17-6-7-19(24(29)30)20(28)10-17/h2-10,12,28H,13H2,1H3,(H,29,30).
What are the key properties of 4-[3-[2-[(5-cyano-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
4-[3-[2-[(5-cyano-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid has a molecular weight of 443.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(5-cyano-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 162757154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).