methyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate

C9H12N2O2S — CID 103243291

IUPACmethyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCc1cnc(C)s1
InChIInChI=1S/C9H12N2O2S/c1-7-11-6-8(14-7)5-10-4-3-9(12)13-2/h3-4,6,10H,5H2,1-2H3/b4-3+
InChIKeyXQYLXCMRSGXAJT-ONEGZZNKSA-N
MW212.27 g/mol
LogP1.23
Rot. Bonds4

About methyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate

methyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate (PubChem CID 103243291) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is methyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate
PubChem CID103243291
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Namemethyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCc1cnc(C)s1
InChIInChI=1S/C9H12N2O2S/c1-7-11-6-8(14-7)5-10-4-3-9(12)13-2/h3-4,6,10H,5H2,1-2H3/b4-3+
InChIKeyXQYLXCMRSGXAJT-ONEGZZNKSA-N
XLogP1.23
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.23
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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Related Compounds

Methyl 2-{[(2-ethyl-1,3-thiazol-5-yl)methyl]amino}acetate
CID 60981922
(E)-ethyl 3-(5-methylthiazol-2-yl)acrylate
CID 90440991
Ethyl 3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate
CID 123401460
methyl (E)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate
CID 131238553
N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 50987751
Ethyl 3-(((2-methylthiazol-5-yl)methyl)amino)propanoate
CID 53397219
Ethyl 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetate
CID 60936854
Methyl 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetate
CID 60941422
Methyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate
CID 60941886
Methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoate
CID 60982151
4-[(2-Methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
CID 61280813
Methyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate
CID 61282778

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate (CID 103243291) is methyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate is COC(=O)/C=C/NCc1cnc(C)s1.
What is the InChIKey of methyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate?
The InChIKey is XQYLXCMRSGXAJT-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-7-11-6-8(14-7)5-10-4-3-9(12)13-2/h3-4,6,10H,5H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate?
methyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate has a molecular weight of 212.27 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]prop-2-enoate is sourced from PubChem (CID 103243291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).