methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate

C9H11ClN2O2S — CID 107124379

IUPACmethyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate
SMILESC=CCNC(C(=O)OC)c1ncc(Cl)s1
InChIInChI=1S/C9H11ClN2O2S/c1-3-4-11-7(9(13)14-2)8-12-5-6(10)15-8/h3,5,7,11H,1,4H2,2H3
InChIKeyOJRGMJWLGMZXJQ-UHFFFAOYSA-N
MW246.72 g/mol
LogP1.79
Rot. Bonds5

About methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate

methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate (PubChem CID 107124379) has the molecular formula C9H11ClN2O2S and a molecular weight of 246.72 g/mol. Its IUPAC name is methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate
PubChem CID107124379
Molecular FormulaC9H11ClN2O2S
Molecular Weight246.72 g/mol
Exact Mass246.02
IUPAC Namemethyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate
SMILESC=CCNC(C(=O)OC)c1ncc(Cl)s1
InChIInChI=1S/C9H11ClN2O2S/c1-3-4-11-7(9(13)14-2)8-12-5-6(10)15-8/h3,5,7,11H,1,4H2,2H3
InChIKeyOJRGMJWLGMZXJQ-UHFFFAOYSA-N
XLogP1.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate?
The IUPAC name of methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate (CID 107124379) is methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate.
What is the SMILES notation for methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate?
The canonical SMILES for methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate is C=CCNC(C(=O)OC)c1ncc(Cl)s1.
What is the InChIKey of methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate?
The InChIKey is OJRGMJWLGMZXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S/c1-3-4-11-7(9(13)14-2)8-12-5-6(10)15-8/h3,5,7,11H,1,4H2,2H3.
What are the key properties of methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate?
methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate has a molecular weight of 246.72 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate is sourced from PubChem (CID 107124379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).