(5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one

C21H17BrN4O2S — CID 135527183

IUPAC(5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one
SMILESCc1c(/N=C2\NC(=O)/C(=C/c3ccc(Br)cc3)S2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17BrN4O2S/c1-13-18(20(28)26(25(13)2)16-6-4-3-5-7-16)23-21-24-19(27)17(29-21)12-14-8-10-15(22)11-9-14/h3-12H,1-2H3,(H,23,24,27)/b17-12-
InChIKeyPLXXXILDRZWHQL-ATVHPVEESA-N
MW469.36 g/mol
LogP4.14
Rot. Bonds3

About (5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one (PubChem CID 135527183) has the molecular formula C21H17BrN4O2S and a molecular weight of 469.36 g/mol. Its IUPAC name is (5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one
PubChem CID135527183
Molecular FormulaC21H17BrN4O2S
Molecular Weight469.36 g/mol
Exact Mass468.03
IUPAC Name(5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one
SMILESCc1c(/N=C2\NC(=O)/C(=C/c3ccc(Br)cc3)S2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17BrN4O2S/c1-13-18(20(28)26(25(13)2)16-6-4-3-5-7-16)23-21-24-19(27)17(29-21)12-14-8-10-15(22)11-9-14/h3-12H,1-2H3,(H,23,24,27)/b17-12-
InChIKeyPLXXXILDRZWHQL-ATVHPVEESA-N
XLogP4.14
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-bromophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135527492
5-[(4-bromophenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135500656
(2E,5Z)-5-[(4-bromophenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 171345910
(5Z)-5-[(4-bromophenyl)methylidene]-2-(2,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135421066
N-(4-bromophenyl)-2-[(5R)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135933871
(5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-3-[(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 129438597
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 6392025
(5Z)-5-benzylidene-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135676533
(5Z)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135867755
2-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 135834518
4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 15502837
2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135463852

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one (CID 135527183) is (5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one is Cc1c(/N=C2\NC(=O)/C(=C/c3ccc(Br)cc3)S2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one?
The InChIKey is PLXXXILDRZWHQL-ATVHPVEESA-N. The full InChI is InChI=1S/C21H17BrN4O2S/c1-13-18(20(28)26(25(13)2)16-6-4-3-5-7-16)23-21-24-19(27)17(29-21)12-14-8-10-15(22)11-9-14/h3-12H,1-2H3,(H,23,24,27)/b17-12-.
What are the key properties of (5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one has a molecular weight of 469.36 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135527183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).