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

C10H14N2O2S — CID 103267957

IUPACmethyl 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate
SMILESCOC(=O)C(C)=CCNCc1cncs1
InChIInChI=1S/C10H14N2O2S/c1-8(10(13)14-2)3-4-11-5-9-6-12-7-15-9/h3,6-7,11H,4-5H2,1-2H3
InChIKeyRFZWOEAAQGQKKE-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.35
Rot. Bonds5

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

methyl 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate (PubChem CID 103267957) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate
PubChem CID103267957
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Namemethyl 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate
SMILESCOC(=O)C(C)=CCNCc1cncs1
InChIInChI=1S/C10H14N2O2S/c1-8(10(13)14-2)3-4-11-5-9-6-12-7-15-9/h3,6-7,11H,4-5H2,1-2H3
InChIKeyRFZWOEAAQGQKKE-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
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-cyanobut-2-enoate
CID 11163307
2-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate
CID 11313092
methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate
CID 145277501
Methyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate
CID 60941886
Methyl 4-(1,3-thiazol-5-ylmethylamino)butanoate
CID 62758335
Ethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate
CID 62759834
Methyl 3-(1,3-thiazol-5-ylmethylamino)propanoate
CID 62760899
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
(E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid
CID 103243275
3-Methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid
CID 103243277
Methyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
CID 103243278

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate (CID 103267957) is methyl 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate is COC(=O)C(C)=CCNCc1cncs1.
What is the InChIKey of methyl 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate?
The InChIKey is RFZWOEAAQGQKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-8(10(13)14-2)3-4-11-5-9-6-12-7-15-9/h3,6-7,11H,4-5H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate?
methyl 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate has a molecular weight of 226.30 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate is sourced from PubChem (CID 103267957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).