2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid

C12H12N2O2S — CID 3044775

IUPAC2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(Nc2nccs2)cc1
InChIInChI=1S/C12H12N2O2S/c1-8(11(15)16)9-2-4-10(5-3-9)14-12-13-6-7-17-12/h2-8H,1H3,(H,13,14)(H,15,16)
InChIKeyYGXRRPHYTREVQT-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.07
Rot. Bonds4

About 2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid

2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid (PubChem CID 3044775) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid
PubChem CID3044775
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(Nc2nccs2)cc1
InChIInChI=1S/C12H12N2O2S/c1-8(11(15)16)9-2-4-10(5-3-9)14-12-13-6-7-17-12/h2-8H,1H3,(H,13,14)(H,15,16)
InChIKeyYGXRRPHYTREVQT-UHFFFAOYSA-N
XLogP3.07
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid?
The IUPAC name of 2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid (CID 3044775) is 2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid is CC(C(=O)O)c1ccc(Nc2nccs2)cc1.
What is the InChIKey of 2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid?
The InChIKey is YGXRRPHYTREVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8(11(15)16)9-2-4-10(5-3-9)14-12-13-6-7-17-12/h2-8H,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid?
2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid has a molecular weight of 248.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid is sourced from PubChem (CID 3044775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).