3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid

C15H18N2O2S — CID 65059451

IUPAC3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(C)c2nccs2)cc1
InChIInChI=1S/C15H18N2O2S/c1-11-3-5-13(6-4-11)17(9-7-14(18)19)12(2)15-16-8-10-20-15/h3-6,8,10,12H,7,9H2,1-2H3,(H,18,19)
InChIKeyDZZFZISMUOKULR-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.49
Rot. Bonds6

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

3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid (PubChem CID 65059451) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid
PubChem CID65059451
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(C)c2nccs2)cc1
InChIInChI=1S/C15H18N2O2S/c1-11-3-5-13(6-4-11)17(9-7-14(18)19)12(2)15-16-8-10-20-15/h3-6,8,10,12H,7,9H2,1-2H3,(H,18,19)
InChIKeyDZZFZISMUOKULR-UHFFFAOYSA-N
XLogP3.49
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid?
The IUPAC name of 3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid (CID 65059451) is 3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid.
What is the SMILES notation for 3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid?
The canonical SMILES for 3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid is Cc1ccc(N(CCC(=O)O)C(C)c2nccs2)cc1.
What is the InChIKey of 3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid?
The InChIKey is DZZFZISMUOKULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11-3-5-13(6-4-11)17(9-7-14(18)19)12(2)15-16-8-10-20-15/h3-6,8,10,12H,7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid?
3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid has a molecular weight of 290.39 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid is sourced from PubChem (CID 65059451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).