2-[2-(N-benzylanilino)-1,3-thiazol-4-yl]propanoic acid

C19H18N2O2S — CID 13002671

IUPAC2-[2-(N-benzylanilino)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1csc(N(Cc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C19H18N2O2S/c1-14(18(22)23)17-13-24-19(20-17)21(16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3,(H,22,23)
InChIKeyQVANHDOLJBYKPT-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.67
Rot. Bonds6

About 2-[2-(N-benzylanilino)-1,3-thiazol-4-yl]propanoic acid

2-[2-(N-benzylanilino)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 13002671) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[2-(N-benzylanilino)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(N-benzylanilino)-1,3-thiazol-4-yl]propanoic acid
PubChem CID13002671
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2-[2-(N-benzylanilino)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1csc(N(Cc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C19H18N2O2S/c1-14(18(22)23)17-13-24-19(20-17)21(16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3,(H,22,23)
InChIKeyQVANHDOLJBYKPT-UHFFFAOYSA-N
XLogP4.67
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-benzylanilino)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 2-[2-(N-benzylanilino)-1,3-thiazol-4-yl]propanoic acid (CID 13002671) is 2-[2-(N-benzylanilino)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[2-(N-benzylanilino)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 2-[2-(N-benzylanilino)-1,3-thiazol-4-yl]propanoic acid is CC(C(=O)O)c1csc(N(Cc2ccccc2)c2ccccc2)n1.
What is the InChIKey of 2-[2-(N-benzylanilino)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is QVANHDOLJBYKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-14(18(22)23)17-13-24-19(20-17)21(16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3,(H,22,23).
What are the key properties of 2-[2-(N-benzylanilino)-1,3-thiazol-4-yl]propanoic acid?
2-[2-(N-benzylanilino)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 338.43 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-benzylanilino)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 13002671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).