3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid

C13H12N2O2S — CID 69143838

IUPAC3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)/N=C/c1nccs1
InChIInChI=1S/C13H12N2O2S/c16-13(17)11(8-10-4-2-1-3-5-10)15-9-12-14-6-7-18-12/h1-7,9,11H,8H2,(H,16,17)/b15-9+
InChIKeyFKHKXKWRVDCSHV-OQLLNIDSSA-N
MW260.32 g/mol
LogP2.26
Rot. Bonds5

About 3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid

3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid (PubChem CID 69143838) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid
PubChem CID69143838
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)/N=C/c1nccs1
InChIInChI=1S/C13H12N2O2S/c16-13(17)11(8-10-4-2-1-3-5-10)15-9-12-14-6-7-18-12/h1-7,9,11H,8H2,(H,16,17)/b15-9+
InChIKeyFKHKXKWRVDCSHV-OQLLNIDSSA-N
XLogP2.26
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid?
The IUPAC name of 3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid (CID 69143838) is 3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid.
What is the SMILES notation for 3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid?
The canonical SMILES for 3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid is O=C(O)C(Cc1ccccc1)/N=C/c1nccs1.
What is the InChIKey of 3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid?
The InChIKey is FKHKXKWRVDCSHV-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-13(17)11(8-10-4-2-1-3-5-10)15-9-12-14-6-7-18-12/h1-7,9,11H,8H2,(H,16,17)/b15-9+.
What are the key properties of 3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid?
3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid has a molecular weight of 260.32 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid is sourced from PubChem (CID 69143838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).