(2-methoxy-2-oxoethyl) (E)-3-(1,3-thiazol-4-yl)prop-2-enoate

C9H9NO4S — CID 75418745

IUPAC(2-methoxy-2-oxoethyl) (E)-3-(1,3-thiazol-4-yl)prop-2-enoate
SMILESCOC(=O)COC(=O)/C=C/c1cscn1
InChIInChI=1S/C9H9NO4S/c1-13-9(12)4-14-8(11)3-2-7-5-15-6-10-7/h2-3,5-6H,4H2,1H3/b3-2+
InChIKeyGHTJMAAGCVOFCH-NSCUHMNNSA-N
MW227.24 g/mol
LogP0.87
Rot. Bonds4

About (2-methoxy-2-oxoethyl) (E)-3-(1,3-thiazol-4-yl)prop-2-enoate

(2-methoxy-2-oxoethyl) (E)-3-(1,3-thiazol-4-yl)prop-2-enoate (PubChem CID 75418745) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) (E)-3-(1,3-thiazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) (E)-3-(1,3-thiazol-4-yl)prop-2-enoate
PubChem CID75418745
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name(2-methoxy-2-oxoethyl) (E)-3-(1,3-thiazol-4-yl)prop-2-enoate
SMILESCOC(=O)COC(=O)/C=C/c1cscn1
InChIInChI=1S/C9H9NO4S/c1-13-9(12)4-14-8(11)3-2-7-5-15-6-10-7/h2-3,5-6H,4H2,1H3/b3-2+
InChIKeyGHTJMAAGCVOFCH-NSCUHMNNSA-N
XLogP0.87
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2-methoxy-2-oxoethyl) (E)-3-(1,3-thiazol-4-yl)prop-2-enoate?
The IUPAC name of (2-methoxy-2-oxoethyl) (E)-3-(1,3-thiazol-4-yl)prop-2-enoate (CID 75418745) is (2-methoxy-2-oxoethyl) (E)-3-(1,3-thiazol-4-yl)prop-2-enoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) (E)-3-(1,3-thiazol-4-yl)prop-2-enoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) (E)-3-(1,3-thiazol-4-yl)prop-2-enoate is COC(=O)COC(=O)/C=C/c1cscn1.
What is the InChIKey of (2-methoxy-2-oxoethyl) (E)-3-(1,3-thiazol-4-yl)prop-2-enoate?
The InChIKey is GHTJMAAGCVOFCH-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-13-9(12)4-14-8(11)3-2-7-5-15-6-10-7/h2-3,5-6H,4H2,1H3/b3-2+.
What are the key properties of (2-methoxy-2-oxoethyl) (E)-3-(1,3-thiazol-4-yl)prop-2-enoate?
(2-methoxy-2-oxoethyl) (E)-3-(1,3-thiazol-4-yl)prop-2-enoate has a molecular weight of 227.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) (E)-3-(1,3-thiazol-4-yl)prop-2-enoate is sourced from PubChem (CID 75418745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).