N-benzyl-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide

C21H19FN2O4S — CID 27424937

IUPACN-benzyl-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C\c2cccc(F)c2)C1=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C21H19FN2O4S/c22-17-8-4-7-16(11-17)12-18-20(27)24(21(28)29-18)14-19(26)23(9-10-25)13-15-5-2-1-3-6-15/h1-8,11-12,25H,9-10,13-14H2/b18-12-
InChIKeyUFLVABADYKGDFB-PDGQHHTCSA-N
MW414.46 g/mol
LogP2.88
Rot. Bonds7

About N-benzyl-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 27424937) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is N-benzyl-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID27424937
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC NameN-benzyl-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C\c2cccc(F)c2)C1=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C21H19FN2O4S/c22-17-8-4-7-16(11-17)12-18-20(27)24(21(28)29-18)14-19(26)23(9-10-25)13-15-5-2-1-3-6-15/h1-8,11-12,25H,9-10,13-14H2/b18-12-
InChIKeyUFLVABADYKGDFB-PDGQHHTCSA-N
XLogP2.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
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

N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 27409993
ethyl 2-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285211
(5E)-5-[(3-fluorophenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 10251395
N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide
CID 6203321
N,N-diethyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126222803
tert-butyl 2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 71832648
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 28985175
1-[2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid
CID 4895188
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide
CID 41029346
N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide
CID 4757351
(5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124666759
(5E)-5-[(3-fluorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124673510

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide (CID 27424937) is N-benzyl-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide is O=C(CN1C(=O)S/C(=C\c2cccc(F)c2)C1=O)N(CCO)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is UFLVABADYKGDFB-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c22-17-8-4-7-16(11-17)12-18-20(27)24(21(28)29-18)14-19(26)23(9-10-25)13-15-5-2-1-3-6-15/h1-8,11-12,25H,9-10,13-14H2/b18-12-.
What are the key properties of N-benzyl-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 414.46 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 27424937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).