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

C10H14N2O3S — CID 106380733

IUPACethyl (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1csc(=O)[nH]1
InChIInChI=1S/C10H14N2O3S/c1-2-15-9(13)4-3-5-11-6-8-7-16-10(14)12-8/h3-4,7,11H,2,5-6H2,1H3,(H,12,14)/b4-3+
InChIKeyXFEUDBNFPNCISU-ONEGZZNKSA-N
MW242.30 g/mol
LogP0.65
Rot. Bonds6

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

ethyl (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate (PubChem CID 106380733) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is ethyl (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate
PubChem CID106380733
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Nameethyl (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1csc(=O)[nH]1
InChIInChI=1S/C10H14N2O3S/c1-2-15-9(13)4-3-5-11-6-8-7-16-10(14)12-8/h3-4,7,11H,2,5-6H2,1H3,(H,12,14)/b4-3+
InChIKeyXFEUDBNFPNCISU-ONEGZZNKSA-N
XLogP0.65
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.65
H-Bond Donors ≤ 52
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-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate (CID 106380733) is ethyl (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate is CCOC(=O)/C=C/CNCc1csc(=O)[nH]1.
What is the InChIKey of ethyl (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate?
The InChIKey is XFEUDBNFPNCISU-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-2-15-9(13)4-3-5-11-6-8-7-16-10(14)12-8/h3-4,7,11H,2,5-6H2,1H3,(H,12,14)/b4-3+.
What are the key properties of ethyl (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate?
ethyl (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate has a molecular weight of 242.30 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate is sourced from PubChem (CID 106380733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).