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

C10H14N2O3S — CID 106382353

IUPACmethyl 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCc1csc(=O)[nH]1
InChIInChI=1S/C10H14N2O3S/c1-7(9(13)15-2)3-4-11-5-8-6-16-10(14)12-8/h3,6,11H,4-5H2,1-2H3,(H,12,14)
InChIKeySQUAZBXGYSHCBD-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.65
Rot. Bonds5

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

methyl 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate (PubChem CID 106382353) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate
PubChem CID106382353
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Namemethyl 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCc1csc(=O)[nH]1
InChIInChI=1S/C10H14N2O3S/c1-7(9(13)15-2)3-4-11-5-8-6-16-10(14)12-8/h3,6,11H,4-5H2,1-2H3,(H,12,14)
InChIKeySQUAZBXGYSHCBD-UHFFFAOYSA-N
XLogP0.65
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.65
H-Bond Donors ≤ 52
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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Related Compounds

Methyl 2-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoate
CID 77076280
ethyl (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate
CID 106380733
methyl (E)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]prop-2-enoate
CID 106382339
ethyl 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoate
CID 106382373
3-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
CID 106382384
2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
CID 106382385
methyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate
CID 106382387

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate (CID 106382353) is methyl 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate is COC(=O)C(C)=CCNCc1csc(=O)[nH]1.
What is the InChIKey of methyl 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate?
The InChIKey is SQUAZBXGYSHCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-7(9(13)15-2)3-4-11-5-8-6-16-10(14)12-8/h3,6,11H,4-5H2,1-2H3,(H,12,14).
What are the key properties of methyl 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate?
methyl 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate has a molecular weight of 242.30 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate is sourced from PubChem (CID 106382353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).