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

C16H11FN2O3S3 — CID 501551

IUPACN-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESO=C1C(=Cc2ccccc2F)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H11FN2O3S3/c17-13-9-5-4-6-11(13)10-14-15(20)19(16(23)24-14)18-25(21,22)12-7-2-1-3-8-12/h1-10,18H
InChIKeyKLJROENVNSBZTR-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.92
Rot. Bonds4

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

N-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 501551) has the molecular formula C16H11FN2O3S3 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID501551
Molecular FormulaC16H11FN2O3S3
Molecular Weight394.47 g/mol
Exact Mass393.99
IUPAC NameN-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESO=C1C(=Cc2ccccc2F)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H11FN2O3S3/c17-13-9-5-4-6-11(13)10-14-15(20)19(16(23)24-14)18-25(21,22)12-7-2-1-3-8-12/h1-10,18H
InChIKeyKLJROENVNSBZTR-UHFFFAOYSA-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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Related Compounds

N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478097
N-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 11654506
N-[5-[(2,4-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 501569
N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,3,4-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478105
N-[(5E)-5-[(4-chloro-3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478089
4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478102
N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6109727
N-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478124
N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478098
N-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CID 4737506
N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2020405
3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200311

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 501551) is N-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is O=C1C(=Cc2ccccc2F)SC(=S)N1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is KLJROENVNSBZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3S3/c17-13-9-5-4-6-11(13)10-14-15(20)19(16(23)24-14)18-25(21,22)12-7-2-1-3-8-12/h1-10,18H.
What are the key properties of N-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
N-[5-[(2-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-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 501551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).