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

C8H10N2O3S — CID 106382339

IUPACmethyl (E)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCc1csc(=O)[nH]1
InChIInChI=1S/C8H10N2O3S/c1-13-7(11)2-3-9-4-6-5-14-8(12)10-6/h2-3,5,9H,4H2,1H3,(H,10,12)/b3-2+
InChIKeyFEHSAMWRPPHEON-NSCUHMNNSA-N
MW214.25 g/mol
LogP0.21
Rot. Bonds4

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

methyl (E)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]prop-2-enoate (PubChem CID 106382339) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is methyl (E)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]prop-2-enoate
PubChem CID106382339
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Namemethyl (E)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCc1csc(=O)[nH]1
InChIInChI=1S/C8H10N2O3S/c1-13-7(11)2-3-9-4-6-5-14-8(12)10-6/h2-3,5,9H,4H2,1H3,(H,10,12)/b3-2+
InChIKeyFEHSAMWRPPHEON-NSCUHMNNSA-N
XLogP0.21
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.21
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 methyl (E)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]prop-2-enoate (CID 106382339) is methyl (E)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]prop-2-enoate is COC(=O)/C=C/NCc1csc(=O)[nH]1.
What is the InChIKey of methyl (E)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]prop-2-enoate?
The InChIKey is FEHSAMWRPPHEON-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-13-7(11)2-3-9-4-6-5-14-8(12)10-6/h2-3,5,9H,4H2,1H3,(H,10,12)/b3-2+.
What are the key properties of methyl (E)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]prop-2-enoate?
methyl (E)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]prop-2-enoate has a molecular weight of 214.25 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]prop-2-enoate is sourced from PubChem (CID 106382339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).