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

C17H10F3N5O6S — CID 168574677

IUPAC2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)N1
InChIInChI=1S/C17H10F3N5O6S/c18-17(19,20)10-5-12(24(27)28)15(13(6-10)25(29)30)31-11-3-1-9(2-4-11)7-21-23-16-22-14(26)8-32-16/h1-7H,8H2,(H,22,23,26)
InChIKeyPCMUYBLFQUICHF-UHFFFAOYSA-N
MW469.36 g/mol
LogP3.87
Rot. Bonds6

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

2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168574677) has the molecular formula C17H10F3N5O6S and a molecular weight of 469.36 g/mol. Its IUPAC name is 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168574677
Molecular FormulaC17H10F3N5O6S
Molecular Weight469.36 g/mol
Exact Mass469.03
IUPAC Name2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)N1
InChIInChI=1S/C17H10F3N5O6S/c18-17(19,20)10-5-12(24(27)28)15(13(6-10)25(29)30)31-11-3-1-9(2-4-11)7-21-23-16-22-14(26)8-32-16/h1-7H,8H2,(H,22,23,26)
InChIKeyPCMUYBLFQUICHF-UHFFFAOYSA-N
XLogP3.87
TPSA149.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine
CID 168591258
2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137184938
4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 2779971
2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137319883
2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135909095
2-[(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573861
2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574455
2-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575339
(2E)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135444060
(2Z)-2-[(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135734362
2-[[3-(trifluoromethyl)-1-benzothiophen-6-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575084
4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid
CID 168573979

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168574677) is 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1CSC(=NN=Cc2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)N1.
What is the InChIKey of 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is PCMUYBLFQUICHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N5O6S/c18-17(19,20)10-5-12(24(27)28)15(13(6-10)25(29)30)31-11-3-1-9(2-4-11)7-21-23-16-22-14(26)8-32-16/h1-7H,8H2,(H,22,23,26).
What are the key properties of 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 469.36 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168574677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).