N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C19H15FN2O3S2 — CID 1236598

IUPACN-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESC=CCN1C(=O)C(=Cc2ccccc2F)SC1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H15FN2O3S2/c1-2-12-22-18(23)17(13-14-8-6-7-11-16(14)20)26-19(22)21-27(24,25)15-9-4-3-5-10-15/h2-11,13H,1,12H2
InChIKeyXFIGXQLATSLTPE-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.67
Rot. Bonds5

About N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 1236598) has the molecular formula C19H15FN2O3S2 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID1236598
Molecular FormulaC19H15FN2O3S2
Molecular Weight402.47 g/mol
Exact Mass402.05
IUPAC NameN-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESC=CCN1C(=O)C(=Cc2ccccc2F)SC1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H15FN2O3S2/c1-2-12-22-18(23)17(13-14-8-6-7-11-16(14)20)26-19(22)21-27(24,25)15-9-4-3-5-10-15/h2-11,13H,1,12H2
InChIKeyXFIGXQLATSLTPE-UHFFFAOYSA-N
XLogP3.67
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 1236598) is N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is C=CCN1C(=O)C(=Cc2ccccc2F)SC1=NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is XFIGXQLATSLTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3S2/c1-2-12-22-18(23)17(13-14-8-6-7-11-16(14)20)26-19(22)21-27(24,25)15-9-4-3-5-10-15/h2-11,13H,1,12H2.
What are the key properties of N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 402.47 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 1236598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).