4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide

C16H12FN3O3S2 — CID 171714285

IUPAC4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3ccc(F)cc3)S2)cc1
InChIInChI=1S/C16H12FN3O3S2/c17-11-3-1-10(2-4-11)9-14-15(21)20-16(24-14)19-12-5-7-13(8-6-12)25(18,22)23/h1-9H,(H2,18,22,23)(H,19,20,21)/b14-9+
InChIKeyPLCMKIXLKJMLJX-NTEUORMPSA-N
MW377.42 g/mol
LogP2.36
Rot. Bonds3

About 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide

4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (PubChem CID 171714285) has the molecular formula C16H12FN3O3S2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
PubChem CID171714285
Molecular FormulaC16H12FN3O3S2
Molecular Weight377.42 g/mol
Exact Mass377.03
IUPAC Name4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3ccc(F)cc3)S2)cc1
InChIInChI=1S/C16H12FN3O3S2/c17-11-3-1-10(2-4-11)9-14-15(21)20-16(24-14)19-12-5-7-13(8-6-12)25(18,22)23/h1-9H,(H2,18,22,23)(H,19,20,21)/b14-9+
InChIKeyPLCMKIXLKJMLJX-NTEUORMPSA-N
XLogP2.36
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (CID 171714285) is 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3ccc(F)cc3)S2)cc1.
What is the InChIKey of 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The InChIKey is PLCMKIXLKJMLJX-NTEUORMPSA-N. The full InChI is InChI=1S/C16H12FN3O3S2/c17-11-3-1-10(2-4-11)9-14-15(21)20-16(24-14)19-12-5-7-13(8-6-12)25(18,22)23/h1-9H,(H2,18,22,23)(H,19,20,21)/b14-9+.
What are the key properties of 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide has a molecular weight of 377.42 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 171714285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).