2-(3-methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid

C13H14N2O2S — CID 21439941

IUPAC2-(3-methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid
SMILESCC(C(=O)O)c1cn(C)/c(=N\c2ccccc2)s1
InChIInChI=1S/C13H14N2O2S/c1-9(12(16)17)11-8-15(2)13(18-11)14-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)/b14-13+
InChIKeyIUYMZUMFDJQWRA-BUHFOSPRSA-N
MW262.33 g/mol
LogP2.51
Rot. Bonds3

About 2-(3-methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid

2-(3-methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid (PubChem CID 21439941) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(3-methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid
PubChem CID21439941
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-(3-methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid
SMILESCC(C(=O)O)c1cn(C)/c(=N\c2ccccc2)s1
InChIInChI=1S/C13H14N2O2S/c1-9(12(16)17)11-8-15(2)13(18-11)14-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)/b14-13+
InChIKeyIUYMZUMFDJQWRA-BUHFOSPRSA-N
XLogP2.51
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid?
The IUPAC name of 2-(3-methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid (CID 21439941) is 2-(3-methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(3-methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid?
The canonical SMILES for 2-(3-methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid is CC(C(=O)O)c1cn(C)/c(=N\c2ccccc2)s1.
What is the InChIKey of 2-(3-methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid?
The InChIKey is IUYMZUMFDJQWRA-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9(12(16)17)11-8-15(2)13(18-11)14-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)/b14-13+.
What are the key properties of 2-(3-methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid?
2-(3-methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid has a molecular weight of 262.33 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 21439941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).