2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide

C18H12ClFN2O2S2 — CID 2856742

IUPAC2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)C(=Cc2ccccc2)SC1=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H12ClFN2O2S2/c19-13-9-12(6-7-14(13)20)21-16(23)10-22-17(24)15(26-18(22)25)8-11-4-2-1-3-5-11/h1-9H,10H2,(H,21,23)
InChIKeySVVNXLYQBSRXDD-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.32
Rot. Bonds4

About 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide

2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 2856742) has the molecular formula C18H12ClFN2O2S2 and a molecular weight of 406.89 g/mol. Its IUPAC name is 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID2856742
Molecular FormulaC18H12ClFN2O2S2
Molecular Weight406.89 g/mol
Exact Mass406.00
IUPAC Name2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)C(=Cc2ccccc2)SC1=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H12ClFN2O2S2/c19-13-9-12(6-7-14(13)20)21-16(23)10-22-17(24)15(26-18(22)25)8-11-4-2-1-3-5-11/h1-9H,10H2,(H,21,23)
InChIKeySVVNXLYQBSRXDD-UHFFFAOYSA-N
XLogP4.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 16629090
N-(4-chlorophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629077
2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2185199
3-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1356778
N-(4-fluorophenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629098
N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126372540
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 18854197
N-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 2886522
N-(4-chlorophenyl)-2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 4760001
N-(4-chlorophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4760431
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 3938315
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)acetamide
CID 4110178

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide (CID 2856742) is 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide is O=C(CN1C(=O)C(=Cc2ccccc2)SC1=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is SVVNXLYQBSRXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O2S2/c19-13-9-12(6-7-14(13)20)21-16(23)10-22-17(24)15(26-18(22)25)8-11-4-2-1-3-5-11/h1-9H,10H2,(H,21,23).
What are the key properties of 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide?
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 406.89 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 2856742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).