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

C16H12FN3O4S2 — CID 155534951

IUPAC[4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(F)cc3)S2)cc1
InChIInChI=1S/C16H12FN3O4S2/c17-11-3-1-10(2-4-11)9-14-15(21)20-16(25-14)19-12-5-7-13(8-6-12)24-26(18,22)23/h1-9H,(H2,18,22,23)(H,19,20,21)/b14-9+
InChIKeyWXSHWRASYLRDIY-NTEUORMPSA-N
MW393.42 g/mol
LogP2.30
Rot. Bonds4

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

[4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate (PubChem CID 155534951) has the molecular formula C16H12FN3O4S2 and a molecular weight of 393.42 g/mol. Its IUPAC name is [4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
PubChem CID155534951
Molecular FormulaC16H12FN3O4S2
Molecular Weight393.42 g/mol
Exact Mass393.03
IUPAC Name[4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(F)cc3)S2)cc1
InChIInChI=1S/C16H12FN3O4S2/c17-11-3-1-10(2-4-11)9-14-15(21)20-16(25-14)19-12-5-7-13(8-6-12)24-26(18,22)23/h1-9H,(H2,18,22,23)(H,19,20,21)/b14-9+
InChIKeyWXSHWRASYLRDIY-NTEUORMPSA-N
XLogP2.30
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]phenyl] sulfamate?
The IUPAC name of [4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate (CID 155534951) is [4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate.
What is the SMILES notation for [4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
The canonical SMILES for [4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(/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]phenyl] sulfamate?
The InChIKey is WXSHWRASYLRDIY-NTEUORMPSA-N. The full InChI is InChI=1S/C16H12FN3O4S2/c17-11-3-1-10(2-4-11)9-14-15(21)20-16(25-14)19-12-5-7-13(8-6-12)24-26(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]phenyl] sulfamate?
[4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate has a molecular weight of 393.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]phenyl] sulfamate is sourced from PubChem (CID 155534951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).