3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid

C12H14N2O2S2 — CID 113486874

IUPAC3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
SMILESCC(NC(CC(=O)O)c1cccs1)c1cscn1
InChIInChI=1S/C12H14N2O2S2/c1-8(10-6-17-7-13-10)14-9(5-12(15)16)11-3-2-4-18-11/h2-4,6-9,14H,5H2,1H3,(H,15,16)
InChIKeyMHDLHUAJSQRJGB-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.07
Rot. Bonds6

About 3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid

3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 113486874) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID113486874
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
SMILESCC(NC(CC(=O)O)c1cccs1)c1cscn1
InChIInChI=1S/C12H14N2O2S2/c1-8(10-6-17-7-13-10)14-9(5-12(15)16)11-3-2-4-18-11/h2-4,6-9,14H,5H2,1H3,(H,15,16)
InChIKeyMHDLHUAJSQRJGB-UHFFFAOYSA-N
XLogP3.07
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-N-[1-(1,3-thiazol-4-yl)ethyl]-1-thiophen-2-ylethanamine
CID 104865977
3-thiophen-2-yl-3-(1-thiophen-3-ylethylamino)propanoic acid
CID 62090331
3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727724
3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
CID 43727716
3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid
CID 43727749
3-[1-(1,3-thiazol-4-yl)ethylamino]butanamide
CID 115879478
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
3-(dicyclopropylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 43727742
1,3-thiazol-4-yl(thiophen-2-yl)methanol
CID 78923935
methyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate
CID 104865936
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid (CID 113486874) is 3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid is CC(NC(CC(=O)O)c1cccs1)c1cscn1.
What is the InChIKey of 3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is MHDLHUAJSQRJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-8(10-6-17-7-13-10)14-9(5-12(15)16)11-3-2-4-18-11/h2-4,6-9,14H,5H2,1H3,(H,15,16).
What are the key properties of 3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid?
3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 282.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 113486874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).