4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide

C21H17Cl3N2O2S2 — CID 3763903

IUPAC4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide
SMILESCc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2=O)cc1
InChIInChI=1S/C21H17Cl3N2O2S2/c1-12-4-6-13(7-5-12)9-18-20(28)26(21(29)30-18)8-2-3-19(27)25-17-11-15(23)14(22)10-16(17)24/h4-7,9-11H,2-3,8H2,1H3,(H,25,27)
InChIKeyPLRDXOMSGBIVFU-UHFFFAOYSA-N
MW499.87 g/mol
LogP6.58
Rot. Bonds6

About 4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide

4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide (PubChem CID 3763903) has the molecular formula C21H17Cl3N2O2S2 and a molecular weight of 499.87 g/mol. Its IUPAC name is 4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide.

Molecular Properties

Compound Name4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide
PubChem CID3763903
Molecular FormulaC21H17Cl3N2O2S2
Molecular Weight499.87 g/mol
Exact Mass497.98
IUPAC Name4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide
SMILESCc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2=O)cc1
InChIInChI=1S/C21H17Cl3N2O2S2/c1-12-4-6-13(7-5-12)9-18-20(28)26(21(29)30-18)8-2-3-19(27)25-17-11-15(23)14(22)10-16(17)24/h4-7,9-11H,2-3,8H2,1H3,(H,25,27)
InChIKeyPLRDXOMSGBIVFU-UHFFFAOYSA-N
XLogP6.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.87
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1343996
6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)hexanamide
CID 4759080
4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide
CID 4758207
N-(5-chloro-2-hydroxyphenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1346127
3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 1371127
N-(2,3-dichlorophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203356
N-(4-methylphenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203334
N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630151
N-(2-hydroxy-4-nitrophenyl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 3844209
4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)butanamide
CID 16630115
2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
CID 4758961
6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
CID 4758922

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide?
The IUPAC name of 4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide (CID 3763903) is 4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide.
What is the SMILES notation for 4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide?
The canonical SMILES for 4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide is Cc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2=O)cc1.
What is the InChIKey of 4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide?
The InChIKey is PLRDXOMSGBIVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N2O2S2/c1-12-4-6-13(7-5-12)9-18-20(28)26(21(29)30-18)8-2-3-19(27)25-17-11-15(23)14(22)10-16(17)24/h4-7,9-11H,2-3,8H2,1H3,(H,25,27).
What are the key properties of 4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide?
4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide has a molecular weight of 499.87 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)butanamide is sourced from PubChem (CID 3763903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).