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

C25H27N3O6S — CID 44825358

IUPAC2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=O)/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)s/c1=C\C(=O)C(C)(C)C
InChIInChI=1S/C25H27N3O6S/c1-5-11-26-22(30)15-27-23(14-21(29)25(2,3)4)35-20(24(27)31)13-18-9-10-19(34-18)16-7-6-8-17(12-16)28(32)33/h6-10,12-14H,5,11,15H2,1-4H3,(H,26,30)/b20-13-,23-14-
InChIKeyOUOSMUMRWCABEA-OBUBVWICSA-N
MW497.57 g/mol
LogP2.83
Rot. Bonds8

About 2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(3-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-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide (PubChem CID 44825358) 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-(3-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-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide
PubChem CID44825358
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=O)/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)s/c1=C\C(=O)C(C)(C)C
InChIInChI=1S/C25H27N3O6S/c1-5-11-26-22(30)15-27-23(14-21(29)25(2,3)4)35-20(24(27)31)13-18-9-10-19(34-18)16-7-6-8-17(12-16)28(32)33/h6-10,12-14H,5,11,15H2,1-4H3,(H,26,30)/b20-13-,23-14-
InChIKeyOUOSMUMRWCABEA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(3-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-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide (CID 44825358) is 2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(3-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-(3-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-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide is CCCNC(=O)Cn1c(=O)/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)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-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide?
The InChIKey is OUOSMUMRWCABEA-OBUBVWICSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-5-11-26-22(30)15-27-23(14-21(29)25(2,3)4)35-20(24(27)31)13-18-9-10-19(34-18)16-7-6-8-17(12-16)28(32)33/h6-10,12-14H,5,11,15H2,1-4H3,(H,26,30)/b20-13-,23-14-.
What are the key properties of 2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(3-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-(3-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-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide is sourced from PubChem (CID 44825358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).