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

C16H9F3N2O3S3 — CID 6478105

IUPACN-[(5E)-4-oxo-2-sulfanylidene-5-[(2,3,4-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESO=C1/C(=C\c2ccc(F)c(F)c2F)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H9F3N2O3S3/c17-11-7-6-9(13(18)14(11)19)8-12-15(22)21(16(25)26-12)20-27(23,24)10-4-2-1-3-5-10/h1-8,20H/b12-8+
InChIKeyJAVWTLRJAKGQNZ-XYOKQWHBSA-N
MW430.45 g/mol
LogP3.20
Rot. Bonds4

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

N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,3,4-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 6478105) has the molecular formula C16H9F3N2O3S3 and a molecular weight of 430.45 g/mol. Its IUPAC name is N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,3,4-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5E)-4-oxo-2-sulfanylidene-5-[(2,3,4-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID6478105
Molecular FormulaC16H9F3N2O3S3
Molecular Weight430.45 g/mol
Exact Mass429.97
IUPAC NameN-[(5E)-4-oxo-2-sulfanylidene-5-[(2,3,4-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESO=C1/C(=C\c2ccc(F)c(F)c2F)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H9F3N2O3S3/c17-11-7-6-9(13(18)14(11)19)8-12-15(22)21(16(25)26-12)20-27(23,24)10-4-2-1-3-5-10/h1-8,20H/b12-8+
InChIKeyJAVWTLRJAKGQNZ-XYOKQWHBSA-N
XLogP3.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 501551
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
4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478102
N-[(5E)-5-[(4-chloro-3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478089
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-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2020405
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-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 3985177
5-[(2,3-difluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 72689043

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,3,4-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,3,4-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 6478105) is N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,3,4-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,3,4-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,3,4-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide is O=C1/C(=C\c2ccc(F)c(F)c2F)SC(=S)N1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,3,4-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is JAVWTLRJAKGQNZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H9F3N2O3S3/c17-11-7-6-9(13(18)14(11)19)8-12-15(22)21(16(25)26-12)20-27(23,24)10-4-2-1-3-5-10/h1-8,20H/b12-8+.
What are the key properties of N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,3,4-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide?
N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,3,4-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 430.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,3,4-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 6478105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).