methyl (E)-4-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]but-2-enoate

C11H11F3N2O3S — CID 146141887

IUPACmethyl (E)-4-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1sc(C(F)(F)F)nc1C
InChIInChI=1S/C11H11F3N2O3S/c1-6-8(20-10(16-6)11(12,13)14)9(18)15-5-3-4-7(17)19-2/h3-4H,5H2,1-2H3,(H,15,18)/b4-3+
InChIKeyKYSJFQZFPTWBSR-ONEGZZNKSA-N
MW308.28 g/mol
LogP1.93
Rot. Bonds4

About methyl (E)-4-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]but-2-enoate

methyl (E)-4-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]but-2-enoate (PubChem CID 146141887) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is methyl (E)-4-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]but-2-enoate
PubChem CID146141887
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Namemethyl (E)-4-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1sc(C(F)(F)F)nc1C
InChIInChI=1S/C11H11F3N2O3S/c1-6-8(20-10(16-6)11(12,13)14)9(18)15-5-3-4-7(17)19-2/h3-4H,5H2,1-2H3,(H,15,18)/b4-3+
InChIKeyKYSJFQZFPTWBSR-ONEGZZNKSA-N
XLogP1.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 51.93
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 (E)-4-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]but-2-enoate (CID 146141887) is methyl (E)-4-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1sc(C(F)(F)F)nc1C.
What is the InChIKey of methyl (E)-4-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]but-2-enoate?
The InChIKey is KYSJFQZFPTWBSR-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c1-6-8(20-10(16-6)11(12,13)14)9(18)15-5-3-4-7(17)19-2/h3-4H,5H2,1-2H3,(H,15,18)/b4-3+.
What are the key properties of methyl (E)-4-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]but-2-enoate?
methyl (E)-4-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]but-2-enoate has a molecular weight of 308.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 146141887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).