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

C20H16BrFN2O3S — CID 76889401

IUPACN-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-bromo-4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)c(Br)c1)NCCN1C(=O)SC(=Cc2ccccc2)C1=O
InChIInChI=1S/C20H16BrFN2O3S/c21-15-10-14(6-7-16(15)22)12-18(25)23-8-9-24-19(26)17(28-20(24)27)11-13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,23,25)
InChIKeyAWRUDTSWLKVIPK-UHFFFAOYSA-N
MW463.33 g/mol
LogP3.98
Rot. Bonds6

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

N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-bromo-4-fluorophenyl)acetamide (PubChem CID 76889401) has the molecular formula C20H16BrFN2O3S and a molecular weight of 463.33 g/mol. Its IUPAC name is N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-bromo-4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-bromo-4-fluorophenyl)acetamide
PubChem CID76889401
Molecular FormulaC20H16BrFN2O3S
Molecular Weight463.33 g/mol
Exact Mass462.00
IUPAC NameN-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-bromo-4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)c(Br)c1)NCCN1C(=O)SC(=Cc2ccccc2)C1=O
InChIInChI=1S/C20H16BrFN2O3S/c21-15-10-14(6-7-16(15)22)12-18(25)23-8-9-24-19(26)17(28-20(24)27)11-13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,23,25)
InChIKeyAWRUDTSWLKVIPK-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

N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)acetamide
CID 6041309
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-chlorophenyl)acetamide
CID 72685511
2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 76879645
2-(2-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 72687024
2-(4-chlorophenyl)-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 26186717
N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 76858773
2-(3-fluorophenyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 8502731
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
CID 4694380
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide
CID 41498551
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-bromobenzamide
CID 5125609
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 3557415

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-bromo-4-fluorophenyl)acetamide?
The IUPAC name of N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-bromo-4-fluorophenyl)acetamide (CID 76889401) is N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-bromo-4-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-bromo-4-fluorophenyl)acetamide?
The canonical SMILES for N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-bromo-4-fluorophenyl)acetamide is O=C(Cc1ccc(F)c(Br)c1)NCCN1C(=O)SC(=Cc2ccccc2)C1=O.
What is the InChIKey of N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-bromo-4-fluorophenyl)acetamide?
The InChIKey is AWRUDTSWLKVIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O3S/c21-15-10-14(6-7-16(15)22)12-18(25)23-8-9-24-19(26)17(28-20(24)27)11-13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,23,25).
What are the key properties of N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-bromo-4-fluorophenyl)acetamide?
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-bromo-4-fluorophenyl)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 N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-bromo-4-fluorophenyl)acetamide is sourced from PubChem (CID 76889401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).