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

C15H19N3O3S2 — CID 2133648

IUPACN-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
SMILESCCN1C(=O)/C(=C\N(C)C)SC1=NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19N3O3S2/c1-5-18-14(19)13(10-17(3)4)22-15(18)16-23(20,21)12-8-6-11(2)7-9-12/h6-10H,5H2,1-4H3/b13-10+,16-15?
InChIKeyVVIARYHVBMTNHD-UCCKDXPQSA-N
MW353.47 g/mol
LogP2.04
Rot. Bonds4

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

N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide (PubChem CID 2133648) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
PubChem CID2133648
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC NameN-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
SMILESCCN1C(=O)/C(=C\N(C)C)SC1=NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19N3O3S2/c1-5-18-14(19)13(10-17(3)4)22-15(18)16-23(20,21)12-8-6-11(2)7-9-12/h6-10H,5H2,1-4H3/b13-10+,16-15?
InChIKeyVVIARYHVBMTNHD-UCCKDXPQSA-N
XLogP2.04
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.04
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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Related Compounds

N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 3669236
N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3350855
N-[(5Z)-5-[(4-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide
CID 42228239
N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 98157058
(NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 18398150
4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3410074
N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 1386746
(NZ)-4-ethyl-N-[(5E)-3-ethyl-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 6372518
4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 42228248
(NZ)-N-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 6520720
4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3955249
4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51567121

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide (CID 2133648) is N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide is CCN1C(=O)/C(=C\N(C)C)SC1=NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is VVIARYHVBMTNHD-UCCKDXPQSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c1-5-18-14(19)13(10-17(3)4)22-15(18)16-23(20,21)12-8-6-11(2)7-9-12/h6-10H,5H2,1-4H3/b13-10+,16-15?.
What are the key properties of N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 353.47 g/mol, XLogP of 2.04, 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2133648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).