methyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate

C9H10N2O3S — CID 72596587

IUPACmethyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cnc(NC(C)=O)s1
InChIInChI=1S/C9H10N2O3S/c1-6(12)11-9-10-5-7(15-9)3-4-8(13)14-2/h3-5H,1-2H3,(H,10,11,12)
InChIKeyJYSDAMVBYQACMP-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.29
Rot. Bonds3

About methyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate

methyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate (PubChem CID 72596587) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is methyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate
PubChem CID72596587
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Namemethyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cnc(NC(C)=O)s1
InChIInChI=1S/C9H10N2O3S/c1-6(12)11-9-10-5-7(15-9)3-4-8(13)14-2/h3-5H,1-2H3,(H,10,11,12)
InChIKeyJYSDAMVBYQACMP-UHFFFAOYSA-N
XLogP1.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
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 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate?
The IUPAC name of methyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate (CID 72596587) is methyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate is COC(=O)C=Cc1cnc(NC(C)=O)s1.
What is the InChIKey of methyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate?
The InChIKey is JYSDAMVBYQACMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-6(12)11-9-10-5-7(15-9)3-4-8(13)14-2/h3-5H,1-2H3,(H,10,11,12).
What are the key properties of methyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate?
methyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate has a molecular weight of 226.26 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate is sourced from PubChem (CID 72596587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).