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

C12H18N2O2S — CID 103243278

IUPACmethyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
SMILESCCC(=CCNCc1cnc(C)s1)C(=O)OC
InChIInChI=1S/C12H18N2O2S/c1-4-10(12(15)16-3)5-6-13-7-11-8-14-9(2)17-11/h5,8,13H,4,6-7H2,1-3H3
InChIKeyFLWFBUDHQHVKNG-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.05
Rot. Bonds6

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

methyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate (PubChem CID 103243278) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
PubChem CID103243278
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Namemethyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
SMILESCCC(=CCNCc1cnc(C)s1)C(=O)OC
InChIInChI=1S/C12H18N2O2S/c1-4-10(12(15)16-3)5-6-13-7-11-8-14-9(2)17-11/h5,8,13H,4,6-7H2,1-3H3
InChIKeyFLWFBUDHQHVKNG-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate
CID 11484697
methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate
CID 145277501
(E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole
CID 162304975
ethyl (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
CID 80547322
2-Methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid
CID 103243263
3-Methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid
CID 103243277
2-Ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid
CID 103243283
methyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate
CID 103243291
Ethyl 2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]prop-2-enoate
CID 103243299
Methyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
CID 103243301
methyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate
CID 103253569
methyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate
CID 103263533

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate (CID 103243278) is methyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate is CCC(=CCNCc1cnc(C)s1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate?
The InChIKey is FLWFBUDHQHVKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-10(12(15)16-3)5-6-13-7-11-8-14-9(2)17-11/h5,8,13H,4,6-7H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate?
methyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate has a molecular weight of 254.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate is sourced from PubChem (CID 103243278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).