ethyl (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate

C19H16F3N3O2S — CID 84972990

IUPACethyl (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
SMILESCCOC(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)C1=Nc2ccccc2SC1
InChIInChI=1S/C19H16F3N3O2S/c1-2-27-18(26)17(15-11-28-16-9-4-3-8-14(16)23-15)25-24-13-7-5-6-12(10-13)19(20,21)22/h3-10,24H,2,11H2,1H3/b25-17+
InChIKeyCTLWSEQXMRFGBI-KOEQRZSOSA-N
MW407.42 g/mol
LogP4.91
Rot. Bonds5

About ethyl (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate

ethyl (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate (PubChem CID 84972990) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is ethyl (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
PubChem CID84972990
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Nameethyl (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
SMILESCCOC(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)C1=Nc2ccccc2SC1
InChIInChI=1S/C19H16F3N3O2S/c1-2-27-18(26)17(15-11-28-16-9-4-3-8-14(16)23-15)25-24-13-7-5-6-12(10-13)19(20,21)22/h3-10,24H,2,11H2,1H3/b25-17+
InChIKeyCTLWSEQXMRFGBI-KOEQRZSOSA-N
XLogP4.91
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.91
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 (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The IUPAC name of ethyl (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate (CID 84972990) is ethyl (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The canonical SMILES for ethyl (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate is CCOC(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)C1=Nc2ccccc2SC1.
What is the InChIKey of ethyl (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The InChIKey is CTLWSEQXMRFGBI-KOEQRZSOSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-2-27-18(26)17(15-11-28-16-9-4-3-8-14(16)23-15)25-24-13-7-5-6-12(10-13)19(20,21)22/h3-10,24H,2,11H2,1H3/b25-17+.
What are the key properties of ethyl (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
ethyl (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate has a molecular weight of 407.42 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate is sourced from PubChem (CID 84972990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).