(2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C21H14N4O4S — CID 135665801

IUPAC(2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\N=Cc2ccccc2)SC1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C21H14N4O4S/c26-20-19(30-21(23-20)24-22-13-14-5-2-1-3-6-14)12-17-9-10-18(29-17)15-7-4-8-16(11-15)25(27)28/h1-13H,(H,23,24,26)
InChIKeyZVBOHXJQAFEBLC-UHFFFAOYSA-N
MW418.43 g/mol
LogP4.45
Rot. Bonds5

About (2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135665801) has the molecular formula C21H14N4O4S and a molecular weight of 418.43 g/mol. Its IUPAC name is (2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID135665801
Molecular FormulaC21H14N4O4S
Molecular Weight418.43 g/mol
Exact Mass418.07
IUPAC Name(2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\N=Cc2ccccc2)SC1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C21H14N4O4S/c26-20-19(30-21(23-20)24-22-13-14-5-2-1-3-6-14)12-17-9-10-18(29-17)15-7-4-8-16(11-15)25(27)28/h1-13H,(H,23,24,26)
InChIKeyZVBOHXJQAFEBLC-UHFFFAOYSA-N
XLogP4.45
TPSA110.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}

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Related Compounds

5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135480912
2-(benzylidenehydrazinylidene)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135413269
(5E)-2-(2-methoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844528
(5E)-2-(2-fluorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135563067
2-(4-chlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487223
2-(3,5-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135502522
(5Z)-2-(4-bromophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782318
2-(4-hydroxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487218
(5E)-2-(3,4-dichlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844546
(5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782314
(2E,5E)-2-[(E)-benzylidenehydrazinylidene]-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135782311
(2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126111661

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 135665801) is (2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\N=Cc2ccccc2)SC1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of (2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ZVBOHXJQAFEBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4S/c26-20-19(30-21(23-20)24-22-13-14-5-2-1-3-6-14)12-17-9-10-18(29-17)15-7-4-8-16(11-15)25(27)28/h1-13H,(H,23,24,26).
What are the key properties of (2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
(2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 418.43 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135665801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).