4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide

C21H17N3O6S2 — CID 2911295

IUPAC4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17N3O6S2/c25-19(22-14-4-6-15(7-5-14)24(27)28)2-1-9-23-20(26)18(32-21(23)31)11-13-3-8-16-17(10-13)30-12-29-16/h3-8,10-11H,1-2,9,12H2,(H,22,25)
InChIKeyXPZHHGLYXZYISC-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.94
Rot. Bonds7

About 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide

4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide (PubChem CID 2911295) has the molecular formula C21H17N3O6S2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide
PubChem CID2911295
Molecular FormulaC21H17N3O6S2
Molecular Weight471.52 g/mol
Exact Mass471.06
IUPAC Name4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17N3O6S2/c25-19(22-14-4-6-15(7-5-14)24(27)28)2-1-9-23-20(26)18(32-21(23)31)11-13-3-8-16-17(10-13)30-12-29-16/h3-8,10-11H,1-2,9,12H2,(H,22,25)
InChIKeyXPZHHGLYXZYISC-UHFFFAOYSA-N
XLogP3.94
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide
CID 4759321
N-(4-acetylphenyl)-6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4759336
4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide
CID 2912235
3-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 2277094
N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4758243
4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide
CID 4758614
ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
CID 4759340
3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide
CID 2905473
6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)hexanamide
CID 4759094
5-[3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-carboxyphenolate
CID 54684006
5-[3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-carboxyphenolate
CID 54728083
N-(4-nitrophenyl)-4-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630426

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide (CID 2911295) is 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide is O=C(CCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide?
The InChIKey is XPZHHGLYXZYISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6S2/c25-19(22-14-4-6-15(7-5-14)24(27)28)2-1-9-23-20(26)18(32-21(23)31)11-13-3-8-16-17(10-13)30-12-29-16/h3-8,10-11H,1-2,9,12H2,(H,22,25).
What are the key properties of 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide?
4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide has a molecular weight of 471.52 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide is sourced from PubChem (CID 2911295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).