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

C11H16N2O2S — CID 80547322

IUPACethyl (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1cnc(C)s1
InChIInChI=1S/C11H16N2O2S/c1-3-15-11(14)5-4-6-12-7-10-8-13-9(2)16-10/h4-5,8,12H,3,6-7H2,1-2H3/b5-4+
InChIKeyDQGMWTXBUHSHJM-SNAWJCMRSA-N
MW240.33 g/mol
LogP1.66
Rot. Bonds6

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

ethyl (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate (PubChem CID 80547322) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is ethyl (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
PubChem CID80547322
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Nameethyl (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1cnc(C)s1
InChIInChI=1S/C11H16N2O2S/c1-3-15-11(14)5-4-6-12-7-10-8-13-9(2)16-10/h4-5,8,12H,3,6-7H2,1-2H3/b5-4+
InChIKeyDQGMWTXBUHSHJM-SNAWJCMRSA-N
XLogP1.66
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 ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate (CID 80547322) is ethyl (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate is CCOC(=O)/C=C/CNCc1cnc(C)s1.
What is the InChIKey of ethyl (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate?
The InChIKey is DQGMWTXBUHSHJM-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-3-15-11(14)5-4-6-12-7-10-8-13-9(2)16-10/h4-5,8,12H,3,6-7H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate?
ethyl (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate has a molecular weight of 240.33 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate is sourced from PubChem (CID 80547322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).