methyl 2-ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate

C11H16N2O2S — CID 103267931

IUPACmethyl 2-ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate
SMILESCCC(=CCNCc1cncs1)C(=O)OC
InChIInChI=1S/C11H16N2O2S/c1-3-9(11(14)15-2)4-5-12-6-10-7-13-8-16-10/h4,7-8,12H,3,5-6H2,1-2H3
InChIKeyRDTHCHNXIGVCRE-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.74
Rot. Bonds6

About methyl 2-ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate

methyl 2-ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate (PubChem CID 103267931) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is methyl 2-ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate
PubChem CID103267931
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Namemethyl 2-ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate
SMILESCCC(=CCNCc1cncs1)C(=O)OC
InChIInChI=1S/C11H16N2O2S/c1-3-9(11(14)15-2)4-5-12-6-10-7-13-8-16-10/h4,7-8,12H,3,5-6H2,1-2H3
InChIKeyRDTHCHNXIGVCRE-UHFFFAOYSA-N
XLogP1.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.74
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-cyano-4-methylpent-2-enoate
CID 11325791
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
ethyl (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
CID 80547322
Methyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
CID 103243278
2-Ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid
CID 103243283
Methyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
CID 103243301
methyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate
CID 103263533
methyl (Z)-2-ethyl-4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate
CID 103263820
2-Methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid
CID 103267915
3-Methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid
CID 103267930
2-Ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid
CID 103267938

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate (CID 103267931) is methyl 2-ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate is CCC(=CCNCc1cncs1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate?
The InChIKey is RDTHCHNXIGVCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-3-9(11(14)15-2)4-5-12-6-10-7-13-8-16-10/h4,7-8,12H,3,5-6H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate?
methyl 2-ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate has a molecular weight of 240.33 g/mol, XLogP of 1.74, 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-(1,3-thiazol-5-ylmethylamino)but-2-enoate is sourced from PubChem (CID 103267931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).