(2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

C24H21BrN2O2S — CID 6052882

IUPAC(2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCc1ccccc1-n1c(=O)/c(=C\c2cccc(Br)c2)s/c1=C(/C#N)C(=O)C(C)(C)C
InChIInChI=1S/C24H21BrN2O2S/c1-15-8-5-6-11-19(15)27-22(29)20(13-16-9-7-10-17(25)12-16)30-23(27)18(14-26)21(28)24(2,3)4/h5-13H,1-4H3/b20-13+,23-18-
InChIKeyXTUDWHNEMNFINY-BDOBOILCSA-N
MW481.42 g/mol
LogP4.09
Rot. Bonds3

About (2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

(2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 6052882) has the molecular formula C24H21BrN2O2S and a molecular weight of 481.42 g/mol. Its IUPAC name is (2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID6052882
Molecular FormulaC24H21BrN2O2S
Molecular Weight481.42 g/mol
Exact Mass480.05
IUPAC Name(2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCc1ccccc1-n1c(=O)/c(=C\c2cccc(Br)c2)s/c1=C(/C#N)C(=O)C(C)(C)C
InChIInChI=1S/C24H21BrN2O2S/c1-15-8-5-6-11-19(15)27-22(29)20(13-16-9-7-10-17(25)12-16)30-23(27)18(14-26)21(28)24(2,3)4/h5-13H,1-4H3/b20-13+,23-18-
InChIKeyXTUDWHNEMNFINY-BDOBOILCSA-N
XLogP4.09
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2E)-2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2395223
(2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile
CID 8653450
(2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 42934851
(2Z)-2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2472943
2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 18074846
4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 8653023
2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 3893001
2-cyano-2-[3-(2-methylphenyl)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 1421490
methyl 4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2372099
2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 3916649
2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
CID 3779709
(2Z)-2-[(5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2416058

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 6052882) is (2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is Cc1ccccc1-n1c(=O)/c(=C\c2cccc(Br)c2)s/c1=C(/C#N)C(=O)C(C)(C)C.
What is the InChIKey of (2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is XTUDWHNEMNFINY-BDOBOILCSA-N. The full InChI is InChI=1S/C24H21BrN2O2S/c1-15-8-5-6-11-19(15)27-22(29)20(13-16-9-7-10-17(25)12-16)30-23(27)18(14-26)21(28)24(2,3)4/h5-13H,1-4H3/b20-13+,23-18-.
What are the key properties of (2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 481.42 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 6052882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).