5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C17H11BrN2O5S — CID 1317509

IUPAC5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(O)c(Br)c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11BrN2O5S/c18-13-7-10(4-5-14(13)21)8-15-16(22)19(17(23)26-15)9-11-2-1-3-12(6-11)20(24)25/h1-8,21H,9H2
InChIKeyOWRDRPGESADCCC-UHFFFAOYSA-N
MW435.26 g/mol
LogP4.30
Rot. Bonds4

About 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1317509) has the molecular formula C17H11BrN2O5S and a molecular weight of 435.26 g/mol. Its IUPAC name is 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID1317509
Molecular FormulaC17H11BrN2O5S
Molecular Weight435.26 g/mol
Exact Mass433.96
IUPAC Name5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(O)c(Br)c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11BrN2O5S/c18-13-7-10(4-5-14(13)21)8-15-16(22)19(17(23)26-15)9-11-2-1-3-12(6-11)20(24)25/h1-8,21H,9H2
InChIKeyOWRDRPGESADCCC-UHFFFAOYSA-N
XLogP4.30
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4066563
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 177382554
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 177382559
(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6081144
3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5214080
5-[(5-bromofuran-2-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1209015
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6514869
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87838274
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348586
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3348833
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1324462
2-hydroxy-5-[[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74019884

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 1317509) is 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(O)c(Br)c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OWRDRPGESADCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O5S/c18-13-7-10(4-5-14(13)21)8-15-16(22)19(17(23)26-15)9-11-2-1-3-12(6-11)20(24)25/h1-8,21H,9H2.
What are the key properties of 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 435.26 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1317509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).