methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate

C10H14N2O2S — CID 103253931

IUPACmethyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate
SMILESCCC(N/C=C/C(=O)OC)c1nccs1
InChIInChI=1S/C10H14N2O2S/c1-3-8(10-12-6-7-15-10)11-5-4-9(13)14-2/h4-8,11H,3H2,1-2H3/b5-4+
InChIKeyQYISEMNOEYQRKL-SNAWJCMRSA-N
MW226.30 g/mol
LogP1.87
Rot. Bonds5

About methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate

methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate (PubChem CID 103253931) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate
PubChem CID103253931
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Namemethyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate
SMILESCCC(N/C=C/C(=O)OC)c1nccs1
InChIInChI=1S/C10H14N2O2S/c1-3-8(10-12-6-7-15-10)11-5-4-9(13)14-2/h4-8,11H,3H2,1-2H3/b5-4+
InChIKeyQYISEMNOEYQRKL-SNAWJCMRSA-N
XLogP1.87
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1,3-thiazol-2-yl)propylamino]pentanoic acid
CID 83041635
tert-butyl N-[1-(1,3-thiazol-2-yl)propyl]carbamate
CID 64688740
6-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]pyridine-3-carboxylic acid
CID 81244022
[(1S)-1-(1,3-thiazol-2-yl)propyl]hydrazine
CID 124537574
2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 79624178
N-[(1R)-1-(1,3-thiazol-2-yl)propyl]ethanesulfonamide
CID 124506403
2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
CID 79511867
2-[1-(1,3-thiazol-2-yl)propylamino]-1,3-thiazole-5-carboxylic acid
CID 80572399
(Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid
CID 103253927
2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 82821210
4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid
CID 103253905
5-amino-6-[1-(1,3-thiazol-2-yl)propylamino]pyridine-3-carboxylic acid
CID 81439783

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate (CID 103253931) is methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate is CCC(N/C=C/C(=O)OC)c1nccs1.
What is the InChIKey of methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate?
The InChIKey is QYISEMNOEYQRKL-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-3-8(10-12-6-7-15-10)11-5-4-9(13)14-2/h4-8,11H,3H2,1-2H3/b5-4+.
What are the key properties of methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate?
methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate has a molecular weight of 226.30 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate is sourced from PubChem (CID 103253931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).