N-(4-bromophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-imino-1,3-thiazolidin-3-yl]-3-methylbenzamide

C23H19BrFN3O3S2 — CID 130428050

IUPACN-(4-bromophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-imino-1,3-thiazolidin-3-yl]-3-methylbenzamide
SMILES[H]/N=C1\CSC(c2ccc(F)cc2)N1c1ccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C23H19BrFN3O3S2/c1-14-12-16(22(29)27-33(30,31)19-9-5-17(24)6-10-19)4-11-20(14)28-21(26)13-32-23(28)15-2-7-18(25)8-3-15/h2-12,23,26H,13H2,1H3,(H,27,29)/b26-21+
InChIKeyMZVZCRBHJDWVCE-YYADALCUSA-N
MW548.46 g/mol
LogP5.24
Rot. Bonds5

About N-(4-bromophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-imino-1,3-thiazolidin-3-yl]-3-methylbenzamide

N-(4-bromophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-imino-1,3-thiazolidin-3-yl]-3-methylbenzamide (PubChem CID 130428050) has the molecular formula C23H19BrFN3O3S2 and a molecular weight of 548.46 g/mol. Its IUPAC name is N-(4-bromophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-imino-1,3-thiazolidin-3-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-imino-1,3-thiazolidin-3-yl]-3-methylbenzamide
PubChem CID130428050
Molecular FormulaC23H19BrFN3O3S2
Molecular Weight548.46 g/mol
Exact Mass547.00
IUPAC NameN-(4-bromophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-imino-1,3-thiazolidin-3-yl]-3-methylbenzamide
SMILES[H]/N=C1\CSC(c2ccc(F)cc2)N1c1ccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C23H19BrFN3O3S2/c1-14-12-16(22(29)27-33(30,31)19-9-5-17(24)6-10-19)4-11-20(14)28-21(26)13-32-23(28)15-2-7-18(25)8-3-15/h2-12,23,26H,13H2,1H3,(H,27,29)/b26-21+
InChIKeyMZVZCRBHJDWVCE-YYADALCUSA-N
XLogP5.24
TPSA90.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-fluorophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide
CID 130385703
N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]ethenyl]-4-methoxybenzenesulfonamide
CID 145367079
2-(4-fluorophenyl)-3-[2-methyl-4-(sulfinocarbamoyl)phenyl]-4-oxo-1,3-thiazolidine
CID 130428082
N-[(3,5-difluorophenyl)methyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide
CID 130385994
3-(4-bromo-2-methylphenyl)-2-(4-fluorophenyl)-4-methylidene-1,3-thiazolidine
CID 130428178
4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)-3-methylbenzamide
CID 130385754
N-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide
CID 130385905
N-[3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2,4-dimethylphenyl]sulfonylbenzamide
CID 140808370
1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385606
2-(4-fluorophenyl)-3-[2-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one
CID 130428174
4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid
CID 130386115
2-(4-fluorophenyl)-3-[2-methyl-4-(4-phenylbutanoyl)phenyl]-1,3-thiazolidin-4-one
CID 130428173

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-imino-1,3-thiazolidin-3-yl]-3-methylbenzamide?
The IUPAC name of N-(4-bromophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-imino-1,3-thiazolidin-3-yl]-3-methylbenzamide (CID 130428050) is N-(4-bromophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-imino-1,3-thiazolidin-3-yl]-3-methylbenzamide.
What is the SMILES notation for N-(4-bromophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-imino-1,3-thiazolidin-3-yl]-3-methylbenzamide?
The canonical SMILES for N-(4-bromophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-imino-1,3-thiazolidin-3-yl]-3-methylbenzamide is [H]/N=C1\CSC(c2ccc(F)cc2)N1c1ccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)cc1C.
What is the InChIKey of N-(4-bromophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-imino-1,3-thiazolidin-3-yl]-3-methylbenzamide?
The InChIKey is MZVZCRBHJDWVCE-YYADALCUSA-N. The full InChI is InChI=1S/C23H19BrFN3O3S2/c1-14-12-16(22(29)27-33(30,31)19-9-5-17(24)6-10-19)4-11-20(14)28-21(26)13-32-23(28)15-2-7-18(25)8-3-15/h2-12,23,26H,13H2,1H3,(H,27,29)/b26-21+.
What are the key properties of N-(4-bromophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-imino-1,3-thiazolidin-3-yl]-3-methylbenzamide?
N-(4-bromophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-imino-1,3-thiazolidin-3-yl]-3-methylbenzamide has a molecular weight of 548.46 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)sulfonyl-4-[2-(4-fluorophenyl)-4-imino-1,3-thiazolidin-3-yl]-3-methylbenzamide is sourced from PubChem (CID 130428050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).