2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide

C25H27N3O6S — CID 2484945

IUPAC2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=O)/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C\C(=O)C(C)(C)C
InChIInChI=1S/C25H27N3O6S/c1-5-12-26-22(30)15-27-23(14-21(29)25(2,3)4)35-20(24(27)31)13-18-10-11-19(34-18)16-6-8-17(9-7-16)28(32)33/h6-11,13-14H,5,12,15H2,1-4H3,(H,26,30)/b20-13-,23-14-
InChIKeyBXUSIJOVPNGAQQ-OBUBVWICSA-N
MW497.57 g/mol
LogP2.83
Rot. Bonds8

About 2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide

2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide (PubChem CID 2484945) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide
PubChem CID2484945
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=O)/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C\C(=O)C(C)(C)C
InChIInChI=1S/C25H27N3O6S/c1-5-12-26-22(30)15-27-23(14-21(29)25(2,3)4)35-20(24(27)31)13-18-10-11-19(34-18)16-6-8-17(9-7-16)28(32)33/h6-11,13-14H,5,12,15H2,1-4H3,(H,26,30)/b20-13-,23-14-
InChIKeyBXUSIJOVPNGAQQ-OBUBVWICSA-N
XLogP2.83
TPSA124.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-((5Z)-5-((5-(4-nitrophenyl)furan-2-yl)methylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
CID 1641056
N-[1-({[3-(dimethylamino)propyl]amino}carbonyl)-2-(5-{4-nitrophenyl}-2-furyl)vinyl]-4-methylbenzamide
CID 1719488
(5Z)-3-Ethyl-5-{[5-(2-nitrophenyl)furan-2-YL]methylidene}-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145944
(Z)-3-(furan-2-ylmethyl)-5-((5-(4-nitrophenyl)furan-2-yl)methylene)-2-thioxothiazolidin-4-one
CID 1606840
2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide
CID 2484938
N-carbamoyl-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)-2-furanyl]methylidene]-4-oxo-3-thiazolidinyl]acetamide
CID 2485364
5-[(5-{4-Nitrophenyl}-2-furyl)methylene]-2-thioxo-4-imidazolidinone
CID 5718019
(5Z)-5-((5-(4-Nitrophenyl)-2-furanyl)methylene)-4-oxo-2-thioxo-3-thiazolidinepropanoic acid potassium salt
CID 119057297
5-((5-(4-Nitrophenyl)furan-2-yl)methylene)-4-thioxothiazolidin-2-one
CID 1526414
N-{1-({[2-(dimethylamino)ethyl]amino}carbonyl)-2-[5-(3-nitrophenyl)-2-furyl]vinyl}benzamide
CID 2131826
N-{1-(3-Dimethylamino-propylcarbamoyl)-2-[5-(4-nitro-phenyl)-furan-2-yl]-vinyl}-benzamide
CID 5749859
(E)-N-(3-((3-(dimethylamino)propyl)amino)-1-(5-(3-nitrophenyl)furan-2-yl)-3-oxoprop-1-en-2-yl)benzamide
CID 5750985

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide?
The IUPAC name of 2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide (CID 2484945) is 2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide.
What is the SMILES notation for 2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide?
The canonical SMILES for 2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide is CCCNC(=O)Cn1c(=O)/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C\C(=O)C(C)(C)C.
What is the InChIKey of 2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide?
The InChIKey is BXUSIJOVPNGAQQ-OBUBVWICSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-5-12-26-22(30)15-27-23(14-21(29)25(2,3)4)35-20(24(27)31)13-18-10-11-19(34-18)16-6-8-17(9-7-16)28(32)33/h6-11,13-14H,5,12,15H2,1-4H3,(H,26,30)/b20-13-,23-14-.
What are the key properties of 2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide?
2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide has a molecular weight of 497.57 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide is sourced from PubChem (CID 2484945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).