2-hydroxy-4-[3-[4-methyl-2-[(oxetane-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid

C22H20N2O5S — CID 162757318

IUPAC2-hydroxy-4-[3-[4-methyl-2-[(oxetane-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(CNC(=O)C2COC2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C22H20N2O5S/c1-12-20(30-19(24-12)9-23-21(26)16-10-29-11-16)15-4-2-3-13(7-15)14-5-6-17(22(27)28)18(25)8-14/h2-8,16,25H,9-11H2,1H3,(H,23,26)(H,27,28)
InChIKeyWQGFJVPJQZNVGD-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.45
Rot. Bonds6

About 2-hydroxy-4-[3-[4-methyl-2-[(oxetane-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid

2-hydroxy-4-[3-[4-methyl-2-[(oxetane-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757318) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-hydroxy-4-[3-[4-methyl-2-[(oxetane-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[3-[4-methyl-2-[(oxetane-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757318
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name2-hydroxy-4-[3-[4-methyl-2-[(oxetane-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(CNC(=O)C2COC2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C22H20N2O5S/c1-12-20(30-19(24-12)9-23-21(26)16-10-29-11-16)15-4-2-3-13(7-15)14-5-6-17(22(27)28)18(25)8-14/h2-8,16,25H,9-11H2,1H3,(H,23,26)(H,27,28)
InChIKeyWQGFJVPJQZNVGD-UHFFFAOYSA-N
XLogP3.45
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-[(oxetane-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-[(oxetane-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757318) is 2-hydroxy-4-[3-[4-methyl-2-[(oxetane-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[3-[4-methyl-2-[(oxetane-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[3-[4-methyl-2-[(oxetane-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(CNC(=O)C2COC2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 2-hydroxy-4-[3-[4-methyl-2-[(oxetane-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is WQGFJVPJQZNVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-12-20(30-19(24-12)9-23-21(26)16-10-29-11-16)15-4-2-3-13(7-15)14-5-6-17(22(27)28)18(25)8-14/h2-8,16,25H,9-11H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 2-hydroxy-4-[3-[4-methyl-2-[(oxetane-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
2-hydroxy-4-[3-[4-methyl-2-[(oxetane-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 424.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[3-[4-methyl-2-[(oxetane-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).