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

C20H20N4O3S — CID 137165818

IUPAC(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2\S/C(=N/c3ccccc3[N+](=O)[O-])NC2=O)cc1
InChIInChI=1S/C20H20N4O3S/c1-3-23(4-2)15-11-9-14(10-12-15)13-18-19(25)22-20(28-18)21-16-7-5-6-8-17(16)24(26)27/h5-13H,3-4H2,1-2H3,(H,21,22,25)/b18-13-
InChIKeyGKZMAVZDIIKHTJ-AQTBWJFISA-N
MW396.47 g/mol
LogP4.33
Rot. Bonds6

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

(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137165818) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137165818
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2\S/C(=N/c3ccccc3[N+](=O)[O-])NC2=O)cc1
InChIInChI=1S/C20H20N4O3S/c1-3-23(4-2)15-11-9-14(10-12-15)13-18-19(25)22-20(28-18)21-16-7-5-6-8-17(16)24(26)27/h5-13H,3-4H2,1-2H3,(H,21,22,25)/b18-13-
InChIKeyGKZMAVZDIIKHTJ-AQTBWJFISA-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_B(251)', '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-fluorophenyl)methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165816
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165869
(5Z)-5-benzylidene-2-[4-(diethylamino)phenyl]imino-1,3-thiazolidin-4-one
CID 135766043
2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523312
(2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135693067
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 137239593
(5Z)-2-[4-(diethylamino)phenyl]imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135766048
(5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137063937
(5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135442979
5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135523277
(5Z)-2-(2-ethylphenyl)imino-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135421075
methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166137

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one (CID 137165818) is (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one is CCN(CC)c1ccc(/C=C2\S/C(=N/c3ccccc3[N+](=O)[O-])NC2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is GKZMAVZDIIKHTJ-AQTBWJFISA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-3-23(4-2)15-11-9-14(10-12-15)13-18-19(25)22-20(28-18)21-16-7-5-6-8-17(16)24(26)27/h5-13H,3-4H2,1-2H3,(H,21,22,25)/b18-13-.
What are the key properties of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-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 (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137165818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).