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

C18H12BrFN2O4S — CID 126235375

IUPAC2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2cc(Br)ccc2O)C1=O)Nc1cccc(F)c1
InChIInChI=1S/C18H12BrFN2O4S/c19-11-4-5-14(23)10(6-11)7-15-17(25)22(18(26)27-15)9-16(24)21-13-3-1-2-12(20)8-13/h1-8,23H,9H2,(H,21,24)/b15-7+
InChIKeyKVKTVAKPTVADMJ-VIZOYTHASA-N
MW451.27 g/mol
LogP3.97
Rot. Bonds4

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

2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 126235375) has the molecular formula C18H12BrFN2O4S and a molecular weight of 451.27 g/mol. Its IUPAC name is 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
PubChem CID126235375
Molecular FormulaC18H12BrFN2O4S
Molecular Weight451.27 g/mol
Exact Mass449.97
IUPAC Name2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2cc(Br)ccc2O)C1=O)Nc1cccc(F)c1
InChIInChI=1S/C18H12BrFN2O4S/c19-11-4-5-14(23)10(6-11)7-15-17(25)22(18(26)27-15)9-16(24)21-13-3-1-2-12(20)8-13/h1-8,23H,9H2,(H,21,24)/b15-7+
InChIKeyKVKTVAKPTVADMJ-VIZOYTHASA-N
XLogP3.97
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 16631928
2-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide
CID 16632143
ethyl 2-[4-bromo-2-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126241939
N-(3-fluorophenyl)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126242262
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
2-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 16631965
2-[(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126260377
2-[(5E)-5-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126249470
N-(3-fluorophenyl)-2-[(5E)-5-[(4-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126237785
2-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 16632032
2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126172905
2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126228421

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (CID 126235375) is 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2cc(Br)ccc2O)C1=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is KVKTVAKPTVADMJ-VIZOYTHASA-N. The full InChI is InChI=1S/C18H12BrFN2O4S/c19-11-4-5-14(23)10(6-11)7-15-17(25)22(18(26)27-15)9-16(24)21-13-3-1-2-12(20)8-13/h1-8,23H,9H2,(H,21,24)/b15-7+.
What are the key properties of 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 451.27 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126235375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).