2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide

C18H11BrFN3O6S — CID 126260377

IUPAC2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)C1=O)Nc1cccc(F)c1
InChIInChI=1S/C18H11BrFN3O6S/c19-13-7-12(23(28)29)4-9(16(13)25)5-14-17(26)22(18(27)30-14)8-15(24)21-11-3-1-2-10(20)6-11/h1-7,25H,8H2,(H,21,24)/b14-5+
InChIKeyVZJHCOCGESJAIV-LHHJGKSTSA-N
MW496.27 g/mol
LogP3.88
Rot. Bonds5

About 2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide

2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 126260377) has the molecular formula C18H11BrFN3O6S and a molecular weight of 496.27 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
PubChem CID126260377
Molecular FormulaC18H11BrFN3O6S
Molecular Weight496.27 g/mol
Exact Mass494.95
IUPAC Name2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)C1=O)Nc1cccc(F)c1
InChIInChI=1S/C18H11BrFN3O6S/c19-13-7-12(23(28)29)4-9(16(13)25)5-14-17(26)22(18(27)30-14)8-15(24)21-11-3-1-2-10(20)6-11/h1-7,25H,8H2,(H,21,24)/b14-5+
InChIKeyVZJHCOCGESJAIV-LHHJGKSTSA-N
XLogP3.88
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.27
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[(5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 21213081
N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126241537
2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126235375
2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126253283
2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126255363
2-[(5E)-5-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126249470
2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126226909
2-[(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126236099
N-(3-fluorophenyl)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126242262
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-nitrophenyl)acetamide
CID 18808544
2-[(5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126254375
N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126244468

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (CID 126260377) is 2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)C1=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is VZJHCOCGESJAIV-LHHJGKSTSA-N. The full InChI is InChI=1S/C18H11BrFN3O6S/c19-13-7-12(23(28)29)4-9(16(13)25)5-14-17(26)22(18(27)30-14)8-15(24)21-11-3-1-2-10(20)6-11/h1-7,25H,8H2,(H,21,24)/b14-5+.
What are the key properties of 2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 496.27 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126260377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).