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

C10H14N2O3S — CID 106382373

IUPACethyl 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoate
SMILESC=C(CNCc1csc(=O)[nH]1)C(=O)OCC
InChIInChI=1S/C10H14N2O3S/c1-3-15-9(13)7(2)4-11-5-8-6-16-10(14)12-8/h6,11H,2-5H2,1H3,(H,12,14)
InChIKeyBKXOVROIGWIRAX-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.65
Rot. Bonds6

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

ethyl 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoate (PubChem CID 106382373) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is ethyl 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoate
PubChem CID106382373
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Nameethyl 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoate
SMILESC=C(CNCc1csc(=O)[nH]1)C(=O)OCC
InChIInChI=1S/C10H14N2O3S/c1-3-15-9(13)7(2)4-11-5-8-6-16-10(14)12-8/h6,11H,2-5H2,1H3,(H,12,14)
InChIKeyBKXOVROIGWIRAX-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoate (CID 106382373) is ethyl 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoate is C=C(CNCc1csc(=O)[nH]1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoate?
The InChIKey is BKXOVROIGWIRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-3-15-9(13)7(2)4-11-5-8-6-16-10(14)12-8/h6,11H,2-5H2,1H3,(H,12,14).
What are the key properties of ethyl 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoate?
ethyl 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-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 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoate is sourced from PubChem (CID 106382373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).