2-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C11H7BrF3N3O2S — CID 168574578

IUPAC2-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2c(C(F)(F)F)ccc(Br)c2O)N1
InChIInChI=1S/C11H7BrF3N3O2S/c12-7-2-1-6(11(13,14)15)5(9(7)20)3-16-18-10-17-8(19)4-21-10/h1-3,20H,4H2,(H,17,18,19)
InChIKeyNJUWUUNTPNHYRT-UHFFFAOYSA-N
MW382.16 g/mol
LogP2.73
Rot. Bonds2

About 2-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168574578) has the molecular formula C11H7BrF3N3O2S and a molecular weight of 382.16 g/mol. Its IUPAC name is 2-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168574578
Molecular FormulaC11H7BrF3N3O2S
Molecular Weight382.16 g/mol
Exact Mass380.94
IUPAC Name2-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2c(C(F)(F)F)ccc(Br)c2O)N1
InChIInChI=1S/C11H7BrF3N3O2S/c12-7-2-1-6(11(13,14)15)5(9(7)20)3-16-18-10-17-8(19)4-21-10/h1-3,20H,4H2,(H,17,18,19)
InChIKeyNJUWUUNTPNHYRT-UHFFFAOYSA-N
XLogP2.73
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.16
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168574578) is 2-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1CSC(=NN=Cc2c(C(F)(F)F)ccc(Br)c2O)N1.
What is the InChIKey of 2-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is NJUWUUNTPNHYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3N3O2S/c12-7-2-1-6(11(13,14)15)5(9(7)20)3-16-18-10-17-8(19)4-21-10/h1-3,20H,4H2,(H,17,18,19).
What are the key properties of 2-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 382.16 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168574578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).