(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one

C21H24BrN3O2S — CID 135706922

IUPAC(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC12CCC(C/C1=N\N=C1/NC(=O)C(CC(=O)c3ccc(Br)cc3)S1)C2(C)C
InChIInChI=1S/C21H24BrN3O2S/c1-20(2)13-8-9-21(20,3)17(10-13)24-25-19-23-18(27)16(28-19)11-15(26)12-4-6-14(22)7-5-12/h4-7,13,16H,8-11H2,1-3H3,(H,23,25,27)/b24-17+
InChIKeyDRWWHLIEXLPACG-JJIBRWJFSA-N
MW462.41 g/mol
LogP4.81
Rot. Bonds4

About (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one

(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135706922) has the molecular formula C21H24BrN3O2S and a molecular weight of 462.41 g/mol. Its IUPAC name is (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135706922
Molecular FormulaC21H24BrN3O2S
Molecular Weight462.41 g/mol
Exact Mass461.08
IUPAC Name(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC12CCC(C/C1=N\N=C1/NC(=O)C(CC(=O)c3ccc(Br)cc3)S1)C2(C)C
InChIInChI=1S/C21H24BrN3O2S/c1-20(2)13-8-9-21(20,3)17(10-13)24-25-19-23-18(27)16(28-19)11-15(26)12-4-6-14(22)7-5-12/h4-7,13,16H,8-11H2,1-3H3,(H,23,25,27)/b24-17+
InChIKeyDRWWHLIEXLPACG-JJIBRWJFSA-N
XLogP4.81
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

N-(4-bromophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135938171
N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 136910586
2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 136912535
(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135847141
4-bromo-N-[2-oxo-2-[(2E)-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide
CID 9371020
(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135626186
(2Z)-2-[(Z)-1-(4-bromophenyl)ethylidenehydrazinylidene]-5-ethyl-1,3-thiazolidin-4-one
CID 135935784
2-(fluoren-9-ylidenehydrazinylidene)-5-phenacyl-1,3-thiazolidin-4-one
CID 135483358
5-[2-(4-chlorophenyl)-2-oxoethyl]-2-(fluoren-9-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135521991
(2E,5E)-5-[(3-bromophenyl)methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135914572
5-[(3-bromophenyl)methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135479056
(2E)-2-[(E)-1-(4-nitrophenyl)ethylidenehydrazinylidene]-5-phenacyl-1,3-thiazolidin-4-one
CID 135706868

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 135706922) is (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one is CC12CCC(C/C1=N\N=C1/NC(=O)C(CC(=O)c3ccc(Br)cc3)S1)C2(C)C.
What is the InChIKey of (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is DRWWHLIEXLPACG-JJIBRWJFSA-N. The full InChI is InChI=1S/C21H24BrN3O2S/c1-20(2)13-8-9-21(20,3)17(10-13)24-25-19-23-18(27)16(28-19)11-15(26)12-4-6-14(22)7-5-12/h4-7,13,16H,8-11H2,1-3H3,(H,23,25,27)/b24-17+.
What are the key properties of (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 462.41 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135706922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).