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

C16H8ClF3N2O3S3 — CID 6478102

IUPAC4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESO=C1/C(=C\c2cc(F)c(F)cc2F)SC(=S)N1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H8ClF3N2O3S3/c17-9-1-3-10(4-2-9)28(24,25)21-22-15(23)14(27-16(22)26)6-8-5-12(19)13(20)7-11(8)18/h1-7,21H/b14-6+
InChIKeyDBWVSOSWEFRIJW-MKMNVTDBSA-N
MW464.90 g/mol
LogP3.85
Rot. Bonds4

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

4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 6478102) has the molecular formula C16H8ClF3N2O3S3 and a molecular weight of 464.90 g/mol. Its IUPAC name is 4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID6478102
Molecular FormulaC16H8ClF3N2O3S3
Molecular Weight464.90 g/mol
Exact Mass463.93
IUPAC Name4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESO=C1/C(=C\c2cc(F)c(F)cc2F)SC(=S)N1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H8ClF3N2O3S3/c17-9-1-3-10(4-2-9)28(24,25)21-22-15(23)14(27-16(22)26)6-8-5-12(19)13(20)7-11(8)18/h1-7,21H/b14-6+
InChIKeyDBWVSOSWEFRIJW-MKMNVTDBSA-N
XLogP3.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 53.85
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_1', '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 4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 6478102) is 4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide is O=C1/C(=C\c2cc(F)c(F)cc2F)SC(=S)N1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is DBWVSOSWEFRIJW-MKMNVTDBSA-N. The full InChI is InChI=1S/C16H8ClF3N2O3S3/c17-9-1-3-10(4-2-9)28(24,25)21-22-15(23)14(27-16(22)26)6-8-5-12(19)13(20)7-11(8)18/h1-7,21H/b14-6+.
What are the key properties of 4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide?
4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 464.90 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 6478102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).