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

C17H11F3N2O3S3 — CID 11626440

IUPACN-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESO=C1/C(=C/c2ccc(C(F)(F)F)cc2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H11F3N2O3S3/c18-17(19,20)12-8-6-11(7-9-12)10-14-15(23)22(16(26)27-14)21-28(24,25)13-4-2-1-3-5-13/h1-10,21H/b14-10-
InChIKeyMIHDJHPLAWUXKT-UVTDQMKNSA-N
MW444.48 g/mol
LogP3.80
Rot. Bonds4

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

N-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 11626440) has the molecular formula C17H11F3N2O3S3 and a molecular weight of 444.48 g/mol. Its IUPAC name is N-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID11626440
Molecular FormulaC17H11F3N2O3S3
Molecular Weight444.48 g/mol
Exact Mass443.99
IUPAC NameN-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESO=C1/C(=C/c2ccc(C(F)(F)F)cc2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H11F3N2O3S3/c18-17(19,20)12-8-6-11(7-9-12)10-14-15(23)22(16(26)27-14)21-28(24,25)13-4-2-1-3-5-13/h1-10,21H/b14-10-
InChIKeyMIHDJHPLAWUXKT-UVTDQMKNSA-N
XLogP3.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.80
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)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 11626440) is N-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide is O=C1/C(=C/c2ccc(C(F)(F)F)cc2)SC(=S)N1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is MIHDJHPLAWUXKT-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H11F3N2O3S3/c18-17(19,20)12-8-6-11(7-9-12)10-14-15(23)22(16(26)27-14)21-28(24,25)13-4-2-1-3-5-13/h1-10,21H/b14-10-.
What are the key properties of N-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide?
N-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 444.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 11626440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).