ethyl 4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate

C15H14F3N3O2S — CID 5348429

IUPACethyl 4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C/c2ccccc2C(F)(F)F)nc1C
InChIInChI=1S/C15H14F3N3O2S/c1-3-23-13(22)12-9(2)20-14(24-12)21-19-8-10-6-4-5-7-11(10)15(16,17)18/h4-8H,3H2,1-2H3,(H,20,21)/b19-8+
InChIKeyYUYNBUQKSOBZFT-UFWORHAWSA-N
MW357.36 g/mol
LogP4.09
Rot. Bonds5

About ethyl 4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate (PubChem CID 5348429) has the molecular formula C15H14F3N3O2S and a molecular weight of 357.36 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
PubChem CID5348429
Molecular FormulaC15H14F3N3O2S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Nameethyl 4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C/c2ccccc2C(F)(F)F)nc1C
InChIInChI=1S/C15H14F3N3O2S/c1-3-23-13(22)12-9(2)20-14(24-12)21-19-8-10-6-4-5-7-11(10)15(16,17)18/h4-8H,3H2,1-2H3,(H,20,21)/b19-8+
InChIKeyYUYNBUQKSOBZFT-UFWORHAWSA-N
XLogP4.09
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate (CID 5348429) is ethyl 4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N/N=C/c2ccccc2C(F)(F)F)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The InChIKey is YUYNBUQKSOBZFT-UFWORHAWSA-N. The full InChI is InChI=1S/C15H14F3N3O2S/c1-3-23-13(22)12-9(2)20-14(24-12)21-19-8-10-6-4-5-7-11(10)15(16,17)18/h4-8H,3H2,1-2H3,(H,20,21)/b19-8+.
What are the key properties of ethyl 4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5348429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).