2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide

C29H33Br2N3O5S2 — CID 167794046

IUPAC2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2c(=O)/c(=C/c3cc(Br)c(C)cc3Br)s/c2=C/C(=O)C(C)(C)C)c1
InChIInChI=1S/C29H33Br2N3O5S2/c1-7-33(8-2)41(38,39)21-11-9-10-20(15-21)32-26(36)17-34-27(16-25(35)29(4,5)6)40-24(28(34)37)14-19-13-22(30)18(3)12-23(19)31/h9-16H,7-8,17H2,1-6H3,(H,32,36)/b24-14-,27-16+
InChIKeyKONUZRYHNMTOPL-XHSLUKDLSA-N
MW727.54 g/mol
LogP4.64
Rot. Bonds9

About 2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide

2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide (PubChem CID 167794046) has the molecular formula C29H33Br2N3O5S2 and a molecular weight of 727.54 g/mol. Its IUPAC name is 2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
PubChem CID167794046
Molecular FormulaC29H33Br2N3O5S2
Molecular Weight727.54 g/mol
Exact Mass725.02
IUPAC Name2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2c(=O)/c(=C/c3cc(Br)c(C)cc3Br)s/c2=C/C(=O)C(C)(C)C)c1
InChIInChI=1S/C29H33Br2N3O5S2/c1-7-33(8-2)41(38,39)21-11-9-10-20(15-21)32-26(36)17-34-27(16-25(35)29(4,5)6)40-24(28(34)37)14-19-13-22(30)18(3)12-23(19)31/h9-16H,7-8,17H2,1-6H3,(H,32,36)/b24-14-,27-16+
InChIKeyKONUZRYHNMTOPL-XHSLUKDLSA-N
XLogP4.64
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide (CID 167794046) is 2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide is CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2c(=O)/c(=C/c3cc(Br)c(C)cc3Br)s/c2=C/C(=O)C(C)(C)C)c1.
What is the InChIKey of 2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide?
The InChIKey is KONUZRYHNMTOPL-XHSLUKDLSA-N. The full InChI is InChI=1S/C29H33Br2N3O5S2/c1-7-33(8-2)41(38,39)21-11-9-10-20(15-21)32-26(36)17-34-27(16-25(35)29(4,5)6)40-24(28(34)37)14-19-13-22(30)18(3)12-23(19)31/h9-16H,7-8,17H2,1-6H3,(H,32,36)/b24-14-,27-16+.
What are the key properties of 2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide?
2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide has a molecular weight of 727.54 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 167794046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).