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

C27H32N2O2S2 — CID 3766491

IUPACN-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCCc1ccc(C=C2SC(=S)N(CCCC(=O)N(Cc3ccccc3)C(C)(C)C)C2=O)cc1
InChIInChI=1S/C27H32N2O2S2/c1-5-20-13-15-21(16-14-20)18-23-25(31)28(26(32)33-23)17-9-12-24(30)29(27(2,3)4)19-22-10-7-6-8-11-22/h6-8,10-11,13-16,18H,5,9,12,17,19H2,1-4H3
InChIKeyYHSRJRPSYNBLFJ-UHFFFAOYSA-N
MW480.70 g/mol
LogP6.06
Rot. Bonds8

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

N-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 3766491) has the molecular formula C27H32N2O2S2 and a molecular weight of 480.70 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID3766491
Molecular FormulaC27H32N2O2S2
Molecular Weight480.70 g/mol
Exact Mass480.19
IUPAC NameN-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCCc1ccc(C=C2SC(=S)N(CCCC(=O)N(Cc3ccccc3)C(C)(C)C)C2=O)cc1
InChIInChI=1S/C27H32N2O2S2/c1-5-20-13-15-21(16-14-20)18-23-25(31)28(26(32)33-23)17-9-12-24(30)29(27(2,3)4)19-22-10-7-6-8-11-22/h6-8,10-11,13-16,18H,5,9,12,17,19H2,1-4H3
InChIKeyYHSRJRPSYNBLFJ-UHFFFAOYSA-N
XLogP6.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 56.06
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-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2894613
N-benzyl-N-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1343975
N-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide
CID 1368809
N-benzyl-N-tert-butyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4760407
3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide
CID 1383504
methyl 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2909781
N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide
CID 4759680
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
N-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide
CID 2770717
4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanal
CID 90793304
N-benzyl-N-ethyl-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 3734563

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 3766491) is N-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is CCc1ccc(C=C2SC(=S)N(CCCC(=O)N(Cc3ccccc3)C(C)(C)C)C2=O)cc1.
What is the InChIKey of N-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is YHSRJRPSYNBLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S2/c1-5-20-13-15-21(16-14-20)18-23-25(31)28(26(32)33-23)17-9-12-24(30)29(27(2,3)4)19-22-10-7-6-8-11-22/h6-8,10-11,13-16,18H,5,9,12,17,19H2,1-4H3.
What are the key properties of N-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
N-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 480.70 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 3766491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).