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

C23H24N2O3S2 — CID 2894654

IUPAC4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide
SMILESCCc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C23H24N2O3S2/c1-3-16-9-11-17(12-10-16)14-20-22(27)25(23(29)30-20)13-5-8-21(26)24-18-6-4-7-19(15-18)28-2/h4,6-7,9-12,14-15H,3,5,8,13H2,1-2H3,(H,24,26)
InChIKeyJZCGKMDUIWESFN-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.88
Rot. Bonds8

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

4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide (PubChem CID 2894654) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide.

Molecular Properties

Compound Name4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide
PubChem CID2894654
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC Name4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide
SMILESCCc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C23H24N2O3S2/c1-3-16-9-11-17(12-10-16)14-20-22(27)25(23(29)30-20)13-5-8-21(26)24-18-6-4-7-19(15-18)28-2/h4,6-7,9-12,14-15H,3,5,8,13H2,1-2H3,(H,24,26)
InChIKeyJZCGKMDUIWESFN-UHFFFAOYSA-N
XLogP4.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 1371276
4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)butanamide
CID 1349426
4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide
CID 2770228
N-(3-bromophenyl)-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2894967
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)butanamide
CID 4756831
4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)butanamide
CID 16630112
N-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4759065
N-(4-hydroxyphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4756839
methyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4758412
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 3142972
N-(3,5-dichlorophenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4756881
3-[3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 2049027

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide?
The IUPAC name of 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide (CID 2894654) is 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide.
What is the SMILES notation for 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide?
The canonical SMILES for 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide is CCc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3cccc(OC)c3)C2=O)cc1.
What is the InChIKey of 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide?
The InChIKey is JZCGKMDUIWESFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-3-16-9-11-17(12-10-16)14-20-22(27)25(23(29)30-20)13-5-8-21(26)24-18-6-4-7-19(15-18)28-2/h4,6-7,9-12,14-15H,3,5,8,13H2,1-2H3,(H,24,26).
What are the key properties of 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide?
4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide has a molecular weight of 440.59 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide is sourced from PubChem (CID 2894654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).