methyl (E)-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hept-2-enoate

C14H17F3N2O3S — CID 167290345

IUPACmethyl (E)-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hept-2-enoate
SMILESCOC(=O)/C=C/CCC(C)NC(=O)c1sc(C(F)(F)F)nc1C
InChIInChI=1S/C14H17F3N2O3S/c1-8(6-4-5-7-10(20)22-3)18-12(21)11-9(2)19-13(23-11)14(15,16)17/h5,7-8H,4,6H2,1-3H3,(H,18,21)/b7-5+
InChIKeyNLWVZTOHVOBHHN-FNORWQNLSA-N
MW350.36 g/mol
LogP3.10
Rot. Bonds6

About methyl (E)-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hept-2-enoate

methyl (E)-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hept-2-enoate (PubChem CID 167290345) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is methyl (E)-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hept-2-enoate
PubChem CID167290345
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Namemethyl (E)-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hept-2-enoate
SMILESCOC(=O)/C=C/CCC(C)NC(=O)c1sc(C(F)(F)F)nc1C
InChIInChI=1S/C14H17F3N2O3S/c1-8(6-4-5-7-10(20)22-3)18-12(21)11-9(2)19-13(23-11)14(15,16)17/h5,7-8H,4,6H2,1-3H3,(H,18,21)/b7-5+
InChIKeyNLWVZTOHVOBHHN-FNORWQNLSA-N
XLogP3.10
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.10
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)-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hept-2-enoate?
The IUPAC name of methyl (E)-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hept-2-enoate (CID 167290345) is methyl (E)-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hept-2-enoate.
What is the SMILES notation for methyl (E)-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hept-2-enoate?
The canonical SMILES for methyl (E)-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hept-2-enoate is COC(=O)/C=C/CCC(C)NC(=O)c1sc(C(F)(F)F)nc1C.
What is the InChIKey of methyl (E)-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hept-2-enoate?
The InChIKey is NLWVZTOHVOBHHN-FNORWQNLSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-8(6-4-5-7-10(20)22-3)18-12(21)11-9(2)19-13(23-11)14(15,16)17/h5,7-8H,4,6H2,1-3H3,(H,18,21)/b7-5+.
What are the key properties of methyl (E)-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hept-2-enoate?
methyl (E)-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hept-2-enoate has a molecular weight of 350.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hept-2-enoate is sourced from PubChem (CID 167290345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).