methyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate

C12H18N2O2S — CID 104579967

IUPACmethyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate
SMILESCOC(=O)/C(C)=C/CNC(C)c1ncc(C)s1
InChIInChI=1S/C12H18N2O2S/c1-8(12(15)16-4)5-6-13-10(3)11-14-7-9(2)17-11/h5,7,10,13H,6H2,1-4H3/b8-5+
InChIKeyMLVOWRZJCRPKRW-VMPITWQZSA-N
MW254.35 g/mol
LogP2.22
Rot. Bonds5

About methyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate

methyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate (PubChem CID 104579967) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate
PubChem CID104579967
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Namemethyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate
SMILESCOC(=O)/C(C)=C/CNC(C)c1ncc(C)s1
InChIInChI=1S/C12H18N2O2S/c1-8(12(15)16-4)5-6-13-10(3)11-14-7-9(2)17-11/h5,7,10,13H,6H2,1-4H3/b8-5+
InChIKeyMLVOWRZJCRPKRW-VMPITWQZSA-N
XLogP2.22
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate?
The IUPAC name of methyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate (CID 104579967) is methyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate is COC(=O)/C(C)=C/CNC(C)c1ncc(C)s1.
What is the InChIKey of methyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate?
The InChIKey is MLVOWRZJCRPKRW-VMPITWQZSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8(12(15)16-4)5-6-13-10(3)11-14-7-9(2)17-11/h5,7,10,13H,6H2,1-4H3/b8-5+.
What are the key properties of methyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate?
methyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate has a molecular weight of 254.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate is sourced from PubChem (CID 104579967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).