methyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate

C12H18N2O2S — CID 103253569

IUPACmethyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate
SMILESCC/C(=C/CNC(C)c1nccs1)C(=O)OC
InChIInChI=1S/C12H18N2O2S/c1-4-10(12(15)16-3)5-6-13-9(2)11-14-7-8-17-11/h5,7-9,13H,4,6H2,1-3H3/b10-5-
InChIKeyFWMYBKJANXWRSM-YHYXMXQVSA-N
MW254.35 g/mol
LogP2.30
Rot. Bonds6

About methyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate

methyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate (PubChem CID 103253569) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate
PubChem CID103253569
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Namemethyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate
SMILESCC/C(=C/CNC(C)c1nccs1)C(=O)OC
InChIInChI=1S/C12H18N2O2S/c1-4-10(12(15)16-3)5-6-13-9(2)11-14-7-8-17-11/h5,7-9,13H,4,6H2,1-3H3/b10-5-
InChIKeyFWMYBKJANXWRSM-YHYXMXQVSA-N
XLogP2.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.30
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

ethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate
CID 142350484
Methyl 3-(1,3-thiazol-2-ylmethyl)-1,2-dihydropyridine-5-carboxylate
CID 68297485
4-{1-[(Thiazol-2-ylmethyl)-amino]-ethylidene}-pent-2-enedioic acid dimethyl ester
CID 86714155
dimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate
CID 88925751
Dimethyl 4-[2-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate
CID 88925752
dimethyl 2-[C-methyl-N-(1,3-thiazol-2-ylmethyl)carbonimidoyl]pent-2-enedioate
CID 123911031
4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 143125430
methyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 149473499
Methyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 154953865
Ethyl 2,4-dimethyl-6-oxo-1-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxylate
CID 64486219
ethyl (E)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate
CID 80547365
ethyl (E)-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate
CID 80547427

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate (CID 103253569) is methyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate is CC/C(=C/CNC(C)c1nccs1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate?
The InChIKey is FWMYBKJANXWRSM-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-10(12(15)16-3)5-6-13-9(2)11-14-7-8-17-11/h5,7-9,13H,4,6H2,1-3H3/b10-5-.
What are the key properties of methyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate?
methyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate has a molecular weight of 254.35 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate is sourced from PubChem (CID 103253569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).