2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C20H20N4O3S — CID 135523312

IUPAC2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/N=C2\NC(=O)C(=Cc3cccc([N+](=O)[O-])c3)S2)cc1
InChIInChI=1S/C20H20N4O3S/c1-3-23(4-2)16-10-8-15(9-11-16)21-20-22-19(25)18(28-20)13-14-6-5-7-17(12-14)24(26)27/h5-13H,3-4H2,1-2H3,(H,21,22,25)
InChIKeyJWNHTFKORKCHQM-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.33
Rot. Bonds6

About 2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135523312) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135523312
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/N=C2\NC(=O)C(=Cc3cccc([N+](=O)[O-])c3)S2)cc1
InChIInChI=1S/C20H20N4O3S/c1-3-23(4-2)16-10-8-15(9-11-16)21-20-22-19(25)18(28-20)13-14-6-5-7-17(12-14)24(26)27/h5-13H,3-4H2,1-2H3,(H,21,22,25)
InChIKeyJWNHTFKORKCHQM-UHFFFAOYSA-N
XLogP4.33
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165869
2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523291
2-[4-(diethylamino)phenyl]imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487235
(5Z)-5-benzylidene-2-[4-(diethylamino)phenyl]imino-1,3-thiazolidin-4-one
CID 135766043
(5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135676545
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064792
(5E)-2-(3-hydroxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135555405
(5Z)-2-[4-(diethylamino)phenyl]imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135766048
3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948623
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165818
5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(diethylamino)phenyl]imino-1,3-thiazolidin-4-one
CID 135523441
methyl 2-hydroxy-5-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137175152

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135523312) is 2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is CCN(CC)c1ccc(/N=C2\NC(=O)C(=Cc3cccc([N+](=O)[O-])c3)S2)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is JWNHTFKORKCHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-3-23(4-2)16-10-8-15(9-11-16)21-20-22-19(25)18(28-20)13-14-6-5-7-17(12-14)24(26)27/h5-13H,3-4H2,1-2H3,(H,21,22,25).
What are the key properties of 2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 396.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135523312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).