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

C21H19FN2O3S — CID 41498551

IUPACN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide
SMILESO=C(CCc1cccc(F)c1)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C21H19FN2O3S/c22-17-8-4-7-16(13-17)9-10-19(25)23-11-12-24-20(26)18(28-21(24)27)14-15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H,23,25)/b18-14-
InChIKeyULYIGLYJFFKZLV-JXAWBTAJSA-N
MW398.46 g/mol
LogP3.61
Rot. Bonds7

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

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide (PubChem CID 41498551) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide
PubChem CID41498551
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide
SMILESO=C(CCc1cccc(F)c1)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C21H19FN2O3S/c22-17-8-4-7-16(13-17)9-10-19(25)23-11-12-24-20(26)18(28-21(24)27)14-15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H,23,25)/b18-14-
InChIKeyULYIGLYJFFKZLV-JXAWBTAJSA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.61
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-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
CID 2452713
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]pentanamide
CID 4824143
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-chlorophenyl)acetamide
CID 72685511
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpentanamide
CID 26186500
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)acetamide
CID 6041309
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16593456
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-bromo-4-fluorophenyl)acetamide
CID 76889401
2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 76879645
2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 164623461
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide
CID 26186601

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide?
The IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide (CID 41498551) is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide.
What is the SMILES notation for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide?
The canonical SMILES for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide is O=C(CCc1cccc(F)c1)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O.
What is the InChIKey of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide?
The InChIKey is ULYIGLYJFFKZLV-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c22-17-8-4-7-16(13-17)9-10-19(25)23-11-12-24-20(26)18(28-21(24)27)14-15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H,23,25)/b18-14-.
What are the key properties of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide?
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide has a molecular weight of 398.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide is sourced from PubChem (CID 41498551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).