(NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide

C17H14N2O3S2 — CID 135959054

IUPAC(NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C\c3ccccc3)S2)cc1
InChIInChI=1S/C17H14N2O3S2/c1-12-7-9-14(10-8-12)24(21,22)19-17-18-16(20)15(23-17)11-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19,20)/b15-11+
InChIKeyMQJNUABGJUASJP-RVDMUPIBSA-N
MW358.44 g/mol
LogP2.94
Rot. Bonds3

About (NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide

(NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide (PubChem CID 135959054) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is (NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
PubChem CID135959054
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC Name(NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C\c3ccccc3)S2)cc1
InChIInChI=1S/C17H14N2O3S2/c1-12-7-9-14(10-8-12)24(21,22)19-17-18-16(20)15(23-17)11-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19,20)/b15-11+
InChIKeyMQJNUABGJUASJP-RVDMUPIBSA-N
XLogP2.94
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide (CID 135959054) is (NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C\c3ccccc3)S2)cc1.
What is the InChIKey of (NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is MQJNUABGJUASJP-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c1-12-7-9-14(10-8-12)24(21,22)19-17-18-16(20)15(23-17)11-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19,20)/b15-11+.
What are the key properties of (NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
(NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 358.44 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135959054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).