3-[3-(hydroxymethyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]propanoic acid

C14H15NO3S — CID 167874965

IUPAC3-[3-(hydroxymethyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]propanoic acid
SMILESCc1cc(-c2c(CO)cccc2CCC(=O)O)sn1
InChIInChI=1S/C14H15NO3S/c1-9-7-12(19-15-9)14-10(5-6-13(17)18)3-2-4-11(14)8-16/h2-4,7,16H,5-6,8H2,1H3,(H,17,18)
InChIKeyZFSNEZSKRDBJIF-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.63
Rot. Bonds5

About 3-[3-(hydroxymethyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]propanoic acid

3-[3-(hydroxymethyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]propanoic acid (PubChem CID 167874965) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]propanoic acid
PubChem CID167874965
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name3-[3-(hydroxymethyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]propanoic acid
SMILESCc1cc(-c2c(CO)cccc2CCC(=O)O)sn1
InChIInChI=1S/C14H15NO3S/c1-9-7-12(19-15-9)14-10(5-6-13(17)18)3-2-4-11(14)8-16/h2-4,7,16H,5-6,8H2,1H3,(H,17,18)
InChIKeyZFSNEZSKRDBJIF-UHFFFAOYSA-N
XLogP2.63
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(hydroxymethyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]propanoic acid (CID 167874965) is 3-[3-(hydroxymethyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(hydroxymethyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(hydroxymethyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]propanoic acid is Cc1cc(-c2c(CO)cccc2CCC(=O)O)sn1.
What is the InChIKey of 3-[3-(hydroxymethyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]propanoic acid?
The InChIKey is ZFSNEZSKRDBJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9-7-12(19-15-9)14-10(5-6-13(17)18)3-2-4-11(14)8-16/h2-4,7,16H,5-6,8H2,1H3,(H,17,18).
What are the key properties of 3-[3-(hydroxymethyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]propanoic acid?
3-[3-(hydroxymethyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]propanoic acid has a molecular weight of 277.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 167874965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).