(Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid

C12H18N2O2S — CID 103253927

IUPAC(Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid
SMILESCC/C(=C/CNC(CC)c1nccs1)C(=O)O
InChIInChI=1S/C12H18N2O2S/c1-3-9(12(15)16)5-6-13-10(4-2)11-14-7-8-17-11/h5,7-8,10,13H,3-4,6H2,1-2H3,(H,15,16)/b9-5-
InChIKeyAUTRKCLBWYACHI-UITAMQMPSA-N
MW254.35 g/mol
LogP2.60
Rot. Bonds7

About (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid

(Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid (PubChem CID 103253927) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid
PubChem CID103253927
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name(Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid
SMILESCC/C(=C/CNC(CC)c1nccs1)C(=O)O
InChIInChI=1S/C12H18N2O2S/c1-3-9(12(15)16)5-6-13-10(4-2)11-14-7-8-17-11/h5,7-8,10,13H,3-4,6H2,1-2H3,(H,15,16)/b9-5-
InChIKeyAUTRKCLBWYACHI-UITAMQMPSA-N
XLogP2.60
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 79624178
4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid
CID 103253905
2,3-dichloro-N-[1-(1,3-thiazol-2-yl)propyl]prop-2-en-1-amine
CID 79167749
2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid
CID 82894965
3-[[1-(1,3-thiazol-2-yl)propylamino]methyl]pentan-3-ol
CID 104578211
2-[1-(1,3-thiazol-2-yl)propylamino]pentanoic acid
CID 83041635
2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 82821210
2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid
CID 103253944
[(1S)-1-(1,3-thiazol-2-yl)propyl]hydrazine
CID 124537574
(Z)-2-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]but-2-enoic acid
CID 103230160
(Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid
CID 103244682
methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate
CID 103253931

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid (CID 103253927) is (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid is CC/C(=C/CNC(CC)c1nccs1)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid?
The InChIKey is AUTRKCLBWYACHI-UITAMQMPSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-9(12(15)16)5-6-13-10(4-2)11-14-7-8-17-11/h5,7-8,10,13H,3-4,6H2,1-2H3,(H,15,16)/b9-5-.
What are the key properties of (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid?
(Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid has a molecular weight of 254.35 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid is sourced from PubChem (CID 103253927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).