2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C16H11FN4O3S2 — CID 168574539

IUPAC2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(F)cc2)N1
InChIInChI=1S/C16H11FN4O3S2/c17-11-1-4-13(5-2-11)26-14-6-3-12(21(23)24)7-10(14)8-18-20-16-19-15(22)9-25-16/h1-8H,9H2,(H,19,20,22)
InChIKeyKBUMAPYPQSLDTN-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.44
Rot. Bonds5

About 2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168574539) has the molecular formula C16H11FN4O3S2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168574539
Molecular FormulaC16H11FN4O3S2
Molecular Weight390.42 g/mol
Exact Mass390.03
IUPAC Name2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(F)cc2)N1
InChIInChI=1S/C16H11FN4O3S2/c17-11-1-4-13(5-2-11)26-14-6-3-12(21(23)24)7-10(14)8-18-20-16-19-15(22)9-25-16/h1-8H,9H2,(H,19,20,22)
InChIKeyKBUMAPYPQSLDTN-UHFFFAOYSA-N
XLogP3.44
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168574539) is 2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1CSC(=NN=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(F)cc2)N1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is KBUMAPYPQSLDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O3S2/c17-11-1-4-13(5-2-11)26-14-6-3-12(21(23)24)7-10(14)8-18-20-16-19-15(22)9-25-16/h1-8H,9H2,(H,19,20,22).
What are the key properties of 2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 390.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168574539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).