2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(4-fluorophenyl)methylidene]-3-(3-propan-2-ylphenyl)-1,3-thiazolidin-4-one

C27H20BrFN4O2S — CID 175375354

IUPAC2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(4-fluorophenyl)methylidene]-3-(3-propan-2-ylphenyl)-1,3-thiazolidin-4-one
SMILESCC(C)c1cccc(N2C(=O)C(=Cc3ccc(F)cc3)SC2=NN=C2C(=O)Nc3ccc(Br)cc32)c1
InChIInChI=1S/C27H20BrFN4O2S/c1-15(2)17-4-3-5-20(13-17)33-26(35)23(12-16-6-9-19(29)10-7-16)36-27(33)32-31-24-21-14-18(28)8-11-22(21)30-25(24)34/h3-15H,1-2H3,(H,30,31,34)
InChIKeyKATASZQSXFELPY-UHFFFAOYSA-N
MW563.45 g/mol
LogP6.54
Rot. Bonds4

About 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(4-fluorophenyl)methylidene]-3-(3-propan-2-ylphenyl)-1,3-thiazolidin-4-one

2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(4-fluorophenyl)methylidene]-3-(3-propan-2-ylphenyl)-1,3-thiazolidin-4-one (PubChem CID 175375354) has the molecular formula C27H20BrFN4O2S and a molecular weight of 563.45 g/mol. Its IUPAC name is 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(4-fluorophenyl)methylidene]-3-(3-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(4-fluorophenyl)methylidene]-3-(3-propan-2-ylphenyl)-1,3-thiazolidin-4-one
PubChem CID175375354
Molecular FormulaC27H20BrFN4O2S
Molecular Weight563.45 g/mol
Exact Mass562.05
IUPAC Name2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(4-fluorophenyl)methylidene]-3-(3-propan-2-ylphenyl)-1,3-thiazolidin-4-one
SMILESCC(C)c1cccc(N2C(=O)C(=Cc3ccc(F)cc3)SC2=NN=C2C(=O)Nc3ccc(Br)cc32)c1
InChIInChI=1S/C27H20BrFN4O2S/c1-15(2)17-4-3-5-20(13-17)33-26(35)23(12-16-6-9-19(29)10-7-16)36-27(33)32-31-24-21-14-18(28)8-11-22(21)30-25(24)34/h3-15H,1-2H3,(H,30,31,34)
InChIKeyKATASZQSXFELPY-UHFFFAOYSA-N
XLogP6.54
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.45
LogP ≤ 56.54
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-[(4-fluorophenyl)methylidene]-3-(3-propan-2-ylphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(4-fluorophenyl)methylidene]-3-(3-propan-2-ylphenyl)-1,3-thiazolidin-4-one (CID 175375354) is 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(4-fluorophenyl)methylidene]-3-(3-propan-2-ylphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(4-fluorophenyl)methylidene]-3-(3-propan-2-ylphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(4-fluorophenyl)methylidene]-3-(3-propan-2-ylphenyl)-1,3-thiazolidin-4-one is CC(C)c1cccc(N2C(=O)C(=Cc3ccc(F)cc3)SC2=NN=C2C(=O)Nc3ccc(Br)cc32)c1.
What is the InChIKey of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(4-fluorophenyl)methylidene]-3-(3-propan-2-ylphenyl)-1,3-thiazolidin-4-one?
The InChIKey is KATASZQSXFELPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrFN4O2S/c1-15(2)17-4-3-5-20(13-17)33-26(35)23(12-16-6-9-19(29)10-7-16)36-27(33)32-31-24-21-14-18(28)8-11-22(21)30-25(24)34/h3-15H,1-2H3,(H,30,31,34).
What are the key properties of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(4-fluorophenyl)methylidene]-3-(3-propan-2-ylphenyl)-1,3-thiazolidin-4-one?
2-[(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-5-[(4-fluorophenyl)methylidene]-3-(3-propan-2-ylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 563.45 g/mol, XLogP of 6.54, 4 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-[(4-fluorophenyl)methylidene]-3-(3-propan-2-ylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 175375354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).