4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide

C17H15BrN2O3S2 — CID 4009019

IUPAC4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
SMILESCC1(C)SC(=NS(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O
InChIInChI=1S/C17H15BrN2O3S2/c1-17(2)15(21)20(13-6-4-3-5-7-13)16(24-17)19-25(22,23)14-10-8-12(18)9-11-14/h3-11H,1-2H3
InChIKeyUXQZHVOVZRBZER-UHFFFAOYSA-N
MW439.36 g/mol
LogP4.05
Rot. Bonds3

About 4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide

4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide (PubChem CID 4009019) has the molecular formula C17H15BrN2O3S2 and a molecular weight of 439.36 g/mol. Its IUPAC name is 4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
PubChem CID4009019
Molecular FormulaC17H15BrN2O3S2
Molecular Weight439.36 g/mol
Exact Mass437.97
IUPAC Name4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
SMILESCC1(C)SC(=NS(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O
InChIInChI=1S/C17H15BrN2O3S2/c1-17(2)15(21)20(13-6-4-3-5-7-13)16(24-17)19-25(22,23)14-10-8-12(18)9-11-14/h3-11H,1-2H3
InChIKeyUXQZHVOVZRBZER-UHFFFAOYSA-N
XLogP4.05
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-4-fluorobenzenesulfonamide
CID 6035654
4-bromo-N-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
CID 5175041
4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide
CID 5257741
2-[(5R)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98157005
4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51567026
(NE)-N-(3-cyclohexyl-5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4-fluorobenzenesulfonamide
CID 18811391
N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3350855
N-[(5S)-5-butyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide
CID 27317879
N-[(5R)-5-butyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide
CID 27317882
4-bromo-N-(1-methyl-2-pyridinylidene)benzenesulfonamide
CID 131887487
(NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide
CID 11663736
(NZ)-N-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-4-methylbenzenesulfonamide
CID 12686867

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide (CID 4009019) is 4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide is CC1(C)SC(=NS(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O.
What is the InChIKey of 4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide?
The InChIKey is UXQZHVOVZRBZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S2/c1-17(2)15(21)20(13-6-4-3-5-7-13)16(24-17)19-25(22,23)14-10-8-12(18)9-11-14/h3-11H,1-2H3.
What are the key properties of 4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide?
4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide has a molecular weight of 439.36 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 4009019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).