N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C14H17N3O3S2 — CID 2133645

IUPACN-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCCN1C(=O)/C(=C\N(C)C)SC1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17N3O3S2/c1-4-17-13(18)12(10-16(2)3)21-14(17)15-22(19,20)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/b12-10+,15-14?
InChIKeyCJKZMUGMNLRVRH-SFVZPOGWSA-N
MW339.44 g/mol
LogP1.73
Rot. Bonds4

About N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 2133645) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID2133645
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC NameN-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCCN1C(=O)/C(=C\N(C)C)SC1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17N3O3S2/c1-4-17-13(18)12(10-16(2)3)21-14(17)15-22(19,20)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/b12-10+,15-14?
InChIKeyCJKZMUGMNLRVRH-SFVZPOGWSA-N
XLogP1.73
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 2133645) is N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is CCN1C(=O)/C(=C\N(C)C)SC1=NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is CJKZMUGMNLRVRH-SFVZPOGWSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-4-17-13(18)12(10-16(2)3)21-14(17)15-22(19,20)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/b12-10+,15-14?.
What are the key properties of N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 339.44 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 2133645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).