2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

C20H16BrFN2O3S — CID 76879645

IUPAC2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESO=C(Cc1cccc(Br)c1)NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H16BrFN2O3S/c21-15-3-1-2-14(10-15)12-18(25)23-8-9-24-19(26)17(28-20(24)27)11-13-4-6-16(22)7-5-13/h1-7,10-11H,8-9,12H2,(H,23,25)
InChIKeyPJPDBKGHVZZJGG-UHFFFAOYSA-N
MW463.33 g/mol
LogP3.98
Rot. Bonds6

About 2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (PubChem CID 76879645) has the molecular formula C20H16BrFN2O3S and a molecular weight of 463.33 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
PubChem CID76879645
Molecular FormulaC20H16BrFN2O3S
Molecular Weight463.33 g/mol
Exact Mass462.00
IUPAC Name2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESO=C(Cc1cccc(Br)c1)NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H16BrFN2O3S/c21-15-3-1-2-14(10-15)12-18(25)23-8-9-24-19(26)17(28-20(24)27)11-13-4-6-16(22)7-5-13/h1-7,10-11H,8-9,12H2,(H,23,25)
InChIKeyPJPDBKGHVZZJGG-UHFFFAOYSA-N
XLogP3.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-fluorophenyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 8502731
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 26895390
2-(2-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 72687024
N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 76858773
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-bromo-4-fluorophenyl)acetamide
CID 76889401
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methylphenyl)acetamide
CID 30843712
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-thiophen-2-ylacetamide
CID 8502754
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-chlorophenyl)acetamide
CID 72685511
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
CID 4694380
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The IUPAC name of 2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (CID 76879645) is 2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The canonical SMILES for 2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is O=C(Cc1cccc(Br)c1)NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The InChIKey is PJPDBKGHVZZJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O3S/c21-15-3-1-2-14(10-15)12-18(25)23-8-9-24-19(26)17(28-20(24)27)11-13-4-6-16(22)7-5-13/h1-7,10-11H,8-9,12H2,(H,23,25).
What are the key properties of 2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide has a molecular weight of 463.33 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 76879645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).