N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide

C17H14N2O3S3 — CID 1417803

IUPACN-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN2C(=O)C(=Cc3ccccc3)SC2=S)cc1
InChIInChI=1S/C17H14N2O3S3/c1-12-7-9-14(10-8-12)25(21,22)18-19-16(20)15(24-17(19)23)11-13-5-3-2-4-6-13/h2-11,18H,1H3
InChIKeyFEFIBWBSMBJQSW-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.09
Rot. Bonds4

About N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide

N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide (PubChem CID 1417803) has the molecular formula C17H14N2O3S3 and a molecular weight of 390.51 g/mol. Its IUPAC name is N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide
PubChem CID1417803
Molecular FormulaC17H14N2O3S3
Molecular Weight390.51 g/mol
Exact Mass390.02
IUPAC NameN-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN2C(=O)C(=Cc3ccccc3)SC2=S)cc1
InChIInChI=1S/C17H14N2O3S3/c1-12-7-9-14(10-8-12)25(21,22)18-19-16(20)15(24-17(19)23)11-13-5-3-2-4-6-13/h2-11,18H,1H3
InChIKeyFEFIBWBSMBJQSW-UHFFFAOYSA-N
XLogP3.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.09
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-[(5Z)-5-(4-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 1958080
5-((2E)-2-Methyl-3-phenylprop-2-enylidene)-3-[(phenylsulfonyl)amino]-2-thioxo-1,3-thiazolidin-4-one
CID 1998838
N-[(5Z)-5-(3-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2047964
4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2048896
5-(4-Bromobenzylidene)-3-(benzenesulfonylamino)-4-oxo-2-thionothiazolidine
CID 1552029
(Z)-4-methyl-N-(5-(4-methylbenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)benzenesulfonamide
CID 1368283
N-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 1552030
N-[5-(4-Chloro-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-4-methyl-benzenesulfonamide
CID 1552041
5-(4-Chloro-3-fluorobenzylidene)-3-(benzenesulfonylamino)-4-oxo-2-thionothiazolidine
CID 11604364
5-(2,4,5-Trifluorobenzylidene)-3-(benzenesulfonylamino)-4-oxo-2-thionothiazolidine
CID 11611706
5-(4-Trifluoromethylbenzylidene)-3-(benzenesulfonylamino)-4-oxo-2-thionothiazolidine
CID 11626440
5-(3,4,5-Trifluorobenzylidene)-3-(benzenesulfonylamino)-4-oxo-2-thionothiazolidine
CID 11669161

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide (CID 1417803) is N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NN2C(=O)C(=Cc3ccccc3)SC2=S)cc1.
What is the InChIKey of N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide?
The InChIKey is FEFIBWBSMBJQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S3/c1-12-7-9-14(10-8-12)25(21,22)18-19-16(20)15(24-17(19)23)11-13-5-3-2-4-6-13/h2-11,18H,1H3.
What are the key properties of N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide?
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide has a molecular weight of 390.51 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 1417803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).