2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(3-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-1,3-thiazolidin-4-one

C26H18Br2N4O2S — CID 175252461

IUPAC2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(3-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-1,3-thiazolidin-4-one
SMILESCc1cccc(C)c1N1C(=O)C(=Cc2cccc(Br)c2)SC1=NN=C1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C26H18Br2N4O2S/c1-14-5-3-6-15(2)23(14)32-25(34)21(12-16-7-4-8-17(27)11-16)35-26(32)31-30-22-19-13-18(28)9-10-20(19)29-24(22)33/h3-13H,1-2H3,(H,29,30,33)
InChIKeyMVIAREQNLYELET-UHFFFAOYSA-N
MW610.33 g/mol
LogP6.66
Rot. Bonds3

About 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(3-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-1,3-thiazolidin-4-one

2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(3-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-1,3-thiazolidin-4-one (PubChem CID 175252461) has the molecular formula C26H18Br2N4O2S and a molecular weight of 610.33 g/mol. Its IUPAC name is 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(3-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(3-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-1,3-thiazolidin-4-one
PubChem CID175252461
Molecular FormulaC26H18Br2N4O2S
Molecular Weight610.33 g/mol
Exact Mass607.95
IUPAC Name2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(3-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-1,3-thiazolidin-4-one
SMILESCc1cccc(C)c1N1C(=O)C(=Cc2cccc(Br)c2)SC1=NN=C1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C26H18Br2N4O2S/c1-14-5-3-6-15(2)23(14)32-25(34)21(12-16-7-4-8-17(27)11-16)35-26(32)31-30-22-19-13-18(28)9-10-20(19)29-24(22)33/h3-13H,1-2H3,(H,29,30,33)
InChIKeyMVIAREQNLYELET-UHFFFAOYSA-N
XLogP6.66
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.33
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(3-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(3-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-1,3-thiazolidin-4-one (CID 175252461) is 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(3-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(3-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(3-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-1,3-thiazolidin-4-one is Cc1cccc(C)c1N1C(=O)C(=Cc2cccc(Br)c2)SC1=NN=C1C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(3-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-1,3-thiazolidin-4-one?
The InChIKey is MVIAREQNLYELET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Br2N4O2S/c1-14-5-3-6-15(2)23(14)32-25(34)21(12-16-7-4-8-17(27)11-16)35-26(32)31-30-22-19-13-18(28)9-10-20(19)29-24(22)33/h3-13H,1-2H3,(H,29,30,33).
What are the key properties of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(3-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-1,3-thiazolidin-4-one?
2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(3-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 610.33 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(3-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 175252461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).