(NE)-N-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide

C17H15FN2O4S2 — CID 6073230

IUPAC(NE)-N-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
SMILESCCOc1ccc(N2C(=O)CS/C2=N/S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H15FN2O4S2/c1-2-24-14-7-5-13(6-8-14)20-16(21)11-25-17(20)19-26(22,23)15-9-3-12(18)4-10-15/h3-10H,2,11H2,1H3/b19-17+
InChIKeyJVFXYCGRVCYQBR-HTXNQAPBSA-N
MW394.45 g/mol
LogP3.05
Rot. Bonds5

About (NE)-N-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide

(NE)-N-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide (PubChem CID 6073230) has the molecular formula C17H15FN2O4S2 and a molecular weight of 394.45 g/mol. Its IUPAC name is (NE)-N-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
PubChem CID6073230
Molecular FormulaC17H15FN2O4S2
Molecular Weight394.45 g/mol
Exact Mass394.05
IUPAC Name(NE)-N-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
SMILESCCOc1ccc(N2C(=O)CS/C2=N/S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H15FN2O4S2/c1-2-24-14-7-5-13(6-8-14)20-16(21)11-25-17(20)19-26(22,23)15-9-3-12(18)4-10-15/h3-10H,2,11H2,1H3/b19-17+
InChIKeyJVFXYCGRVCYQBR-HTXNQAPBSA-N
XLogP3.05
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The IUPAC name of (NE)-N-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide (CID 6073230) is (NE)-N-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide.
What is the SMILES notation for (NE)-N-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The canonical SMILES for (NE)-N-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide is CCOc1ccc(N2C(=O)CS/C2=N/S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (NE)-N-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The InChIKey is JVFXYCGRVCYQBR-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H15FN2O4S2/c1-2-24-14-7-5-13(6-8-14)20-16(21)11-25-17(20)19-26(22,23)15-9-3-12(18)4-10-15/h3-10H,2,11H2,1H3/b19-17+.
What are the key properties of (NE)-N-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
(NE)-N-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide has a molecular weight of 394.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 6073230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).