2-[2-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C14H12F3N3O5S — CID 168621236

IUPAC2-[2-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(OC(F)(F)F)ccc1C=NN=C1NC(=O)C(CC(=O)O)S1
InChIInChI=1S/C14H12F3N3O5S/c1-24-9-4-8(25-14(15,16)17)3-2-7(9)6-18-20-13-19-12(23)10(26-13)5-11(21)22/h2-4,6,10H,5H2,1H3,(H,21,22)(H,19,20,23)
InChIKeyQWNSYCHZOKTQMZ-UHFFFAOYSA-N
MW391.33 g/mol
LogP1.99
Rot. Bonds6

About 2-[2-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621236) has the molecular formula C14H12F3N3O5S and a molecular weight of 391.33 g/mol. Its IUPAC name is 2-[2-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621236
Molecular FormulaC14H12F3N3O5S
Molecular Weight391.33 g/mol
Exact Mass391.04
IUPAC Name2-[2-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(OC(F)(F)F)ccc1C=NN=C1NC(=O)C(CC(=O)O)S1
InChIInChI=1S/C14H12F3N3O5S/c1-24-9-4-8(25-14(15,16)17)3-2-7(9)6-18-20-13-19-12(23)10(26-13)5-11(21)22/h2-4,6,10H,5H2,1H3,(H,21,22)(H,19,20,23)
InChIKeyQWNSYCHZOKTQMZ-UHFFFAOYSA-N
XLogP1.99
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[2-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621236) is 2-[2-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1cc(OC(F)(F)F)ccc1C=NN=C1NC(=O)C(CC(=O)O)S1.
What is the InChIKey of 2-[2-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is QWNSYCHZOKTQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O5S/c1-24-9-4-8(25-14(15,16)17)3-2-7(9)6-18-20-13-19-12(23)10(26-13)5-11(21)22/h2-4,6,10H,5H2,1H3,(H,21,22)(H,19,20,23).
What are the key properties of 2-[2-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 391.33 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).