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

C25H28N2O2S2 — CID 2894613

IUPACN-benzyl-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCCc1ccc(C=C2SC(=S)N(CCCC(=O)N(CC)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H28N2O2S2/c1-3-19-12-14-20(15-13-19)17-22-24(29)27(25(30)31-22)16-8-11-23(28)26(4-2)18-21-9-6-5-7-10-21/h5-7,9-10,12-15,17H,3-4,8,11,16,18H2,1-2H3
InChIKeyZYLXMJKLXNKNPY-UHFFFAOYSA-N
MW452.65 g/mol
LogP5.28
Rot. Bonds9

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

N-benzyl-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 2894613) has the molecular formula C25H28N2O2S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is N-benzyl-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID2894613
Molecular FormulaC25H28N2O2S2
Molecular Weight452.65 g/mol
Exact Mass452.16
IUPAC NameN-benzyl-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCCc1ccc(C=C2SC(=S)N(CCCC(=O)N(CC)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H28N2O2S2/c1-3-19-12-14-20(15-13-19)17-22-24(29)27(25(30)31-22)16-8-11-23(28)26(4-2)18-21-9-6-5-7-10-21/h5-7,9-10,12-15,17H,3-4,8,11,16,18H2,1-2H3
InChIKeyZYLXMJKLXNKNPY-UHFFFAOYSA-N
XLogP5.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.28
H-Bond Donors ≤ 50
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

N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide
CID 4759680
N-benzyl-N-ethyl-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 3734563
N-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 3766491
N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6531695
N-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide
CID 2770717
N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide
CID 6203321
N-benzyl-N-(2-hydroxyethyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203448
methyl 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2909781
methyl 4-[(Z)-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203060
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 3824835
N-benzyl-3-[(5E)-5-[3-[3-[benzyl(ethyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylpropanamide
CID 6387732

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-benzyl-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 2894613) is N-benzyl-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-benzyl-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-benzyl-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is CCc1ccc(C=C2SC(=S)N(CCCC(=O)N(CC)Cc3ccccc3)C2=O)cc1.
What is the InChIKey of N-benzyl-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is ZYLXMJKLXNKNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S2/c1-3-19-12-14-20(15-13-19)17-22-24(29)27(25(30)31-22)16-8-11-23(28)26(4-2)18-21-9-6-5-7-10-21/h5-7,9-10,12-15,17H,3-4,8,11,16,18H2,1-2H3.
What are the key properties of N-benzyl-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
N-benzyl-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 452.65 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 2894613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).