2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid

C16H20N2O2S — CID 65059508

IUPAC2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(C)c2sc(C)nc2C)cc1
InChIInChI=1S/C16H20N2O2S/c1-10-5-7-14(8-6-10)18(9-15(19)20)12(3)16-11(2)17-13(4)21-16/h5-8,12H,9H2,1-4H3,(H,19,20)
InChIKeyWSSXLVFHBPKYRJ-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.72
Rot. Bonds5

About 2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid

2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid (PubChem CID 65059508) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid
PubChem CID65059508
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(C)c2sc(C)nc2C)cc1
InChIInChI=1S/C16H20N2O2S/c1-10-5-7-14(8-6-10)18(9-15(19)20)12(3)16-11(2)17-13(4)21-16/h5-8,12H,9H2,1-4H3,(H,19,20)
InChIKeyWSSXLVFHBPKYRJ-UHFFFAOYSA-N
XLogP3.72
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid?
The IUPAC name of 2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid (CID 65059508) is 2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid?
The canonical SMILES for 2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid is Cc1ccc(N(CC(=O)O)C(C)c2sc(C)nc2C)cc1.
What is the InChIKey of 2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid?
The InChIKey is WSSXLVFHBPKYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10-5-7-14(8-6-10)18(9-15(19)20)12(3)16-11(2)17-13(4)21-16/h5-8,12H,9H2,1-4H3,(H,19,20).
What are the key properties of 2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid?
2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid has a molecular weight of 304.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid is sourced from PubChem (CID 65059508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).