N-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide

C23H24N2O2S2 — CID 1368809

IUPACN-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(=Cc2ccccc2)SC1=S
InChIInChI=1S/C23H24N2O2S2/c1-23(2,3)25(15-18-12-8-5-9-13-18)20(26)16-24-21(27)19(29-22(24)28)14-17-10-6-4-7-11-17/h4-14H,15-16H2,1-3H3
InChIKeyPWTZGJOLXWSFTL-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.72
Rot. Bonds5

About N-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide

N-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide (PubChem CID 1368809) has the molecular formula C23H24N2O2S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide
PubChem CID1368809
Molecular FormulaC23H24N2O2S2
Molecular Weight424.59 g/mol
Exact Mass424.13
IUPAC NameN-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(=Cc2ccccc2)SC1=S
InChIInChI=1S/C23H24N2O2S2/c1-23(2,3)25(15-18-12-8-5-9-13-18)20(26)16-24-21(27)19(29-22(24)28)14-17-10-6-4-7-11-17/h4-14H,15-16H2,1-3H3
InChIKeyPWTZGJOLXWSFTL-UHFFFAOYSA-N
XLogP4.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.72
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-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1343975
N-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 3766491
3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide
CID 1383504
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
N-benzyl-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 6387982
N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 2894068
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
(5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244682
N-benzyl-N-ethyl-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 3734563
2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 51664518
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
(5Z)-3-benzyl-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6376656

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide?
The IUPAC name of N-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide (CID 1368809) is N-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide.
What is the SMILES notation for N-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide?
The canonical SMILES for N-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide is CC(C)(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(=Cc2ccccc2)SC1=S.
What is the InChIKey of N-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide?
The InChIKey is PWTZGJOLXWSFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S2/c1-23(2,3)25(15-18-12-8-5-9-13-18)20(26)16-24-21(27)19(29-22(24)28)14-17-10-6-4-7-11-17/h4-14H,15-16H2,1-3H3.
What are the key properties of N-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide?
N-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide has a molecular weight of 424.59 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide is sourced from PubChem (CID 1368809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).