N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

C16H11FN2O3S3 — CID 2047964

IUPACN-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESO=C1/C(=C/c2cccc(F)c2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H11FN2O3S3/c17-12-6-4-5-11(9-12)10-14-15(20)19(16(23)24-14)18-25(21,22)13-7-2-1-3-8-13/h1-10,18H/b14-10-
InChIKeyGAWDOOBLXBOOGU-UVTDQMKNSA-N
MW394.47 g/mol
LogP2.92
Rot. Bonds4

About N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 2047964) has the molecular formula C16H11FN2O3S3 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID2047964
Molecular FormulaC16H11FN2O3S3
Molecular Weight394.47 g/mol
Exact Mass393.99
IUPAC NameN-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESO=C1/C(=C/c2cccc(F)c2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H11FN2O3S3/c17-12-6-4-5-11(9-12)10-14-15(20)19(16(23)24-14)18-25(21,22)13-7-2-1-3-8-13/h1-10,18H/b14-10-
InChIKeyGAWDOOBLXBOOGU-UVTDQMKNSA-N
XLogP2.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 2047964) is N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is O=C1/C(=C/c2cccc(F)c2)SC(=S)N1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is GAWDOOBLXBOOGU-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H11FN2O3S3/c17-12-6-4-5-11(9-12)10-14-15(20)19(16(23)24-14)18-25(21,22)13-7-2-1-3-8-13/h1-10,18H/b14-10-.
What are the key properties of N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 394.47 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 2047964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).