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

C16H9Cl2N3O3S — CID 136782365

IUPAC(5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9Cl2N3O3S/c17-12-6-3-10(8-13(12)18)19-16-20-15(22)14(25-16)7-9-1-4-11(5-2-9)21(23)24/h1-8H,(H,19,20,22)/b14-7+
InChIKeyKAPVOMLQEAVAKZ-VGOFMYFVSA-N
MW394.24 g/mol
LogP4.79
Rot. Bonds3

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

(5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 136782365) has the molecular formula C16H9Cl2N3O3S and a molecular weight of 394.24 g/mol. Its IUPAC name is (5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID136782365
Molecular FormulaC16H9Cl2N3O3S
Molecular Weight394.24 g/mol
Exact Mass392.97
IUPAC Name(5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9Cl2N3O3S/c17-12-6-3-10(8-13(12)18)19-16-20-15(22)14(25-16)7-9-1-4-11(5-2-9)21(23)24/h1-8H,(H,19,20,22)/b14-7+
InChIKeyKAPVOMLQEAVAKZ-VGOFMYFVSA-N
XLogP4.79
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523330
(5E)-5-[(4-chlorophenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 136782340
(5E)-2-(3-iodophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063185
(5Z)-2-(3-hydroxyphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135935111
5-[(2-chlorophenyl)methylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 135563965
2-(2,3-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135429995
5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834631
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064792
2-hydroxy-4-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135959422
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064762
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165869
(5E)-2-(3,4-dichlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844546

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 136782365) is (5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is KAPVOMLQEAVAKZ-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H9Cl2N3O3S/c17-12-6-3-10(8-13(12)18)19-16-20-15(22)14(25-16)7-9-1-4-11(5-2-9)21(23)24/h1-8H,(H,19,20,22)/b14-7+.
What are the key properties of (5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 394.24 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136782365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).