3-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]benzoic acid

C19H17NO4S — CID 46943826

IUPAC3-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]benzoic acid
SMILESCOc1ccc(C(C)(O)c2nc(-c3cccc(C(=O)O)c3)cs2)cc1
InChIInChI=1S/C19H17NO4S/c1-19(23,14-6-8-15(24-2)9-7-14)18-20-16(11-25-18)12-4-3-5-13(10-12)17(21)22/h3-11,23H,1-2H3,(H,21,22)
InChIKeyFVPRCIHVEOARSP-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.77
Rot. Bonds5

About 3-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]benzoic acid

3-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 46943826) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]benzoic acid
PubChem CID46943826
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name3-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]benzoic acid
SMILESCOc1ccc(C(C)(O)c2nc(-c3cccc(C(=O)O)c3)cs2)cc1
InChIInChI=1S/C19H17NO4S/c1-19(23,14-6-8-15(24-2)9-7-14)18-20-16(11-25-18)12-4-3-5-13(10-12)17(21)22/h3-11,23H,1-2H3,(H,21,22)
InChIKeyFVPRCIHVEOARSP-UHFFFAOYSA-N
XLogP3.77
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]benzoic acid (CID 46943826) is 3-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]benzoic acid is COc1ccc(C(C)(O)c2nc(-c3cccc(C(=O)O)c3)cs2)cc1.
What is the InChIKey of 3-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is FVPRCIHVEOARSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-19(23,14-6-8-15(24-2)9-7-14)18-20-16(11-25-18)12-4-3-5-13(10-12)17(21)22/h3-11,23H,1-2H3,(H,21,22).
What are the key properties of 3-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]benzoic acid?
3-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 355.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 46943826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).