methyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate

C11H16N2O2S — CID 103243301

IUPACmethyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCc1cnc(C)s1
InChIInChI=1S/C11H16N2O2S/c1-8(11(14)15-3)4-5-12-6-10-7-13-9(2)16-10/h4,7,12H,5-6H2,1-3H3
InChIKeyOWSHHFMOZZVRQZ-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.66
Rot. Bonds5

About methyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate

methyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate (PubChem CID 103243301) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is methyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
PubChem CID103243301
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Namemethyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCc1cnc(C)s1
InChIInChI=1S/C11H16N2O2S/c1-8(11(14)15-3)4-5-12-6-10-7-13-9(2)16-10/h4,7,12H,5-6H2,1-3H3
InChIKeyOWSHHFMOZZVRQZ-UHFFFAOYSA-N
XLogP1.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate (CID 103243301) is methyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate is COC(=O)C(C)=CCNCc1cnc(C)s1.
What is the InChIKey of methyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate?
The InChIKey is OWSHHFMOZZVRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-8(11(14)15-3)4-5-12-6-10-7-13-9(2)16-10/h4,7,12H,5-6H2,1-3H3.
What are the key properties of methyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate?
methyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate has a molecular weight of 240.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate is sourced from PubChem (CID 103243301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).