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

C16H20N2O2S — CID 65059373

IUPAC3-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]anilino]propanoic acid
SMILESCc1nc(C)c(C(C)N(CCC(=O)O)c2ccccc2)s1
InChIInChI=1S/C16H20N2O2S/c1-11-16(21-13(3)17-11)12(2)18(10-9-15(19)20)14-7-5-4-6-8-14/h4-8,12H,9-10H2,1-3H3,(H,19,20)
InChIKeyFWCNUQILEMQATB-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.80
Rot. Bonds6

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

3-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]anilino]propanoic acid (PubChem CID 65059373) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]anilino]propanoic acid
PubChem CID65059373
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name3-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]anilino]propanoic acid
SMILESCc1nc(C)c(C(C)N(CCC(=O)O)c2ccccc2)s1
InChIInChI=1S/C16H20N2O2S/c1-11-16(21-13(3)17-11)12(2)18(10-9-15(19)20)14-7-5-4-6-8-14/h4-8,12H,9-10H2,1-3H3,(H,19,20)
InChIKeyFWCNUQILEMQATB-UHFFFAOYSA-N
XLogP3.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]anilino]propanoic acid?
The IUPAC name of 3-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]anilino]propanoic acid (CID 65059373) is 3-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]anilino]propanoic acid is Cc1nc(C)c(C(C)N(CCC(=O)O)c2ccccc2)s1.
What is the InChIKey of 3-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]anilino]propanoic acid?
The InChIKey is FWCNUQILEMQATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11-16(21-13(3)17-11)12(2)18(10-9-15(19)20)14-7-5-4-6-8-14/h4-8,12H,9-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]anilino]propanoic acid?
3-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]anilino]propanoic acid has a molecular weight of 304.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]anilino]propanoic acid is sourced from PubChem (CID 65059373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).