2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid

C14H13NO3S — CID 91261000

IUPAC2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid
SMILESO=C(O)C(=O)Cc1ncc(CCc2ccccc2)s1
InChIInChI=1S/C14H13NO3S/c16-12(14(17)18)8-13-15-9-11(19-13)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,17,18)
InChIKeySCNVLLUVOYRVAT-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.12
Rot. Bonds6

About 2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid

2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid (PubChem CID 91261000) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid
PubChem CID91261000
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid
SMILESO=C(O)C(=O)Cc1ncc(CCc2ccccc2)s1
InChIInChI=1S/C14H13NO3S/c16-12(14(17)18)8-13-15-9-11(19-13)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,17,18)
InChIKeySCNVLLUVOYRVAT-UHFFFAOYSA-N
XLogP2.12
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid?
The IUPAC name of 2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid (CID 91261000) is 2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid.
What is the SMILES notation for 2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid?
The canonical SMILES for 2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid is O=C(O)C(=O)Cc1ncc(CCc2ccccc2)s1.
What is the InChIKey of 2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid?
The InChIKey is SCNVLLUVOYRVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c16-12(14(17)18)8-13-15-9-11(19-13)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,17,18).
What are the key properties of 2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid?
2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 275.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-[5-(2-phenylethyl)-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 91261000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).