N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C20H16ClFN2O4S2 — CID 1357350

IUPACN-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C20H16ClFN2O4S2/c1-27-15-6-3-11(7-16(15)28-2)8-17-19(26)24(20(29)30-17)10-18(25)23-12-4-5-14(22)13(21)9-12/h3-9H,10H2,1-2H3,(H,23,25)/b17-8+
InChIKeyRRBARMWDGURSTE-CAOOACKPSA-N
MW466.94 g/mol
LogP4.34
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 1357350) has the molecular formula C20H16ClFN2O4S2 and a molecular weight of 466.94 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID1357350
Molecular FormulaC20H16ClFN2O4S2
Molecular Weight466.94 g/mol
Exact Mass466.02
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C20H16ClFN2O4S2/c1-27-15-6-3-11(7-16(15)28-2)8-17-19(26)24(20(29)30-17)10-18(25)23-12-4-5-14(22)13(21)9-12/h3-9H,10H2,1-2H3,(H,23,25)/b17-8+
InChIKeyRRBARMWDGURSTE-CAOOACKPSA-N
XLogP4.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-(3-chloro-4-hydroxy-5-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 1322017
N-(3-chlorophenyl)-2-[3-(3,4-dimethoxybenzyl)-1-ethyl-5-oxo-2-thioxoimidazolidin-4-yl]acetamide
CID 2936210
3-[5-(3,4-dimethoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 1365629
3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 1554464
N-(3-chloro-4-fluorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetamide
CID 2367387
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2379929
N-(2-chlorophenyl)-3-[(5Z)-4-oxo-2-thioxo-5-(3,4,5-trimethoxybenzylidene)-1,3-thiazolidin-3-yl]propanamide
CID 5765646
N-(4-chlorophenyl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16631988
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 16632106
N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 118706079
2-[(5Z)-5-(3-hydroxy-4-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2269326
N-(4-fluorophenyl)-2-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1343676

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 1357350) is N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is RRBARMWDGURSTE-CAOOACKPSA-N. The full InChI is InChI=1S/C20H16ClFN2O4S2/c1-27-15-6-3-11(7-16(15)28-2)8-17-19(26)24(20(29)30-17)10-18(25)23-12-4-5-14(22)13(21)9-12/h3-9H,10H2,1-2H3,(H,23,25)/b17-8+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 466.94 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 1357350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).