3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide

C25H26N2O4S2 — CID 1383504

IUPAC3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S
InChIInChI=1S/C25H26N2O4S2/c1-25(2,3)27(15-17-7-5-4-6-8-17)22(28)11-12-26-23(29)21(33-24(26)32)14-18-9-10-19-20(13-18)31-16-30-19/h4-10,13-14H,11-12,15-16H2,1-3H3
InChIKeyGFJMJADENDIKTQ-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.83
Rot. Bonds6

About 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide

3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide (PubChem CID 1383504) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide
PubChem CID1383504
Molecular FormulaC25H26N2O4S2
Molecular Weight482.63 g/mol
Exact Mass482.13
IUPAC Name3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S
InChIInChI=1S/C25H26N2O4S2/c1-25(2,3)27(15-17-7-5-4-6-8-17)22(28)11-12-26-23(29)21(33-24(26)32)14-18-9-10-19-20(13-18)31-16-30-19/h4-10,13-14H,11-12,15-16H2,1-3H3
InChIKeyGFJMJADENDIKTQ-UHFFFAOYSA-N
XLogP4.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide
CID 4759415
N-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 3766491
N-benzyl-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-tert-butylacetamide
CID 1368809
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7559760
5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759353
ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate
CID 5350118
3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide
CID 3142984
3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide
CID 1383503
N'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 4758664
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53441167

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide (CID 1383504) is 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide is CC(C)(C)N(Cc1ccccc1)C(=O)CCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide?
The InChIKey is GFJMJADENDIKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c1-25(2,3)27(15-17-7-5-4-6-8-17)22(28)11-12-26-23(29)21(33-24(26)32)14-18-9-10-19-20(13-18)31-16-30-19/h4-10,13-14H,11-12,15-16H2,1-3H3.
What are the key properties of 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide?
3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide has a molecular weight of 482.63 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide is sourced from PubChem (CID 1383504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).