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

C18H16ClN3O3S2 — CID 3410074

IUPAC4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCN(C)C=C1SC(=NS(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O
InChIInChI=1S/C18H16ClN3O3S2/c1-21(2)12-16-17(23)22(14-6-4-3-5-7-14)18(26-16)20-27(24,25)15-10-8-13(19)9-11-15/h3-12H,1-2H3
InChIKeyKQXRVIKXRZGNMD-UHFFFAOYSA-N
MW421.93 g/mol
LogP3.57
Rot. Bonds4

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

4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 3410074) has the molecular formula C18H16ClN3O3S2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID3410074
Molecular FormulaC18H16ClN3O3S2
Molecular Weight421.93 g/mol
Exact Mass421.03
IUPAC Name4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCN(C)C=C1SC(=NS(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O
InChIInChI=1S/C18H16ClN3O3S2/c1-21(2)12-16-17(23)22(14-6-4-3-5-7-14)18(26-16)20-27(24,25)15-10-8-13(19)9-11-15/h3-12H,1-2H3
InChIKeyKQXRVIKXRZGNMD-UHFFFAOYSA-N
XLogP3.57
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.57
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-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3350855
(NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 18398150
(5Z)-5-(dimethylaminomethylidene)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 2732563
N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 2133648
4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide
CID 5257741
(5Z)-5-(dimethylaminomethylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2732120
N-[(5Z)-5-[(4-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide
CID 42228239
N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 3669236
N-[(5R)-5-butyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide
CID 27317882
N-[(5S)-5-butyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide
CID 27317879
4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51567113
(NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 18398183

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 3410074) is 4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is CN(C)C=C1SC(=NS(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O.
What is the InChIKey of 4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is KQXRVIKXRZGNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S2/c1-21(2)12-16-17(23)22(14-6-4-3-5-7-14)18(26-16)20-27(24,25)15-10-8-13(19)9-11-15/h3-12H,1-2H3.
What are the key properties of 4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 421.93 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 3410074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).