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

C16H9Cl2N3O3S — CID 135458961

IUPAC(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H9Cl2N3O3S/c17-11-6-5-10(21(23)24)7-9(11)8-14-15(22)20-16(25-14)19-13-4-2-1-3-12(13)18/h1-8H,(H,19,20,22)/b14-8+
InChIKeyCQRGZVHWFOHZKY-RIYZIHGNSA-N
MW394.24 g/mol
LogP4.79
Rot. Bonds3

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

(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135458961) has the molecular formula C16H9Cl2N3O3S and a molecular weight of 394.24 g/mol. Its IUPAC name is (5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID135458961
Molecular FormulaC16H9Cl2N3O3S
Molecular Weight394.24 g/mol
Exact Mass392.97
IUPAC Name(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H9Cl2N3O3S/c17-11-6-5-10(21(23)24)7-9(11)8-14-15(22)20-16(25-14)19-13-4-2-1-3-12(13)18/h1-8H,(H,19,20,22)/b14-8+
InChIKeyCQRGZVHWFOHZKY-RIYZIHGNSA-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

(5Z)-2-(2-chlorophenyl)imino-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135490668
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021239
5-[(2-chlorophenyl)methylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 135563965
(5Z)-2-(2,3-dichlorophenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135426164
(2Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135683601
2-(2,3-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135429995
(5E)-2-(2,5-dichlorophenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063329
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165901
(5E)-2-(2-chlorophenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135444105
2-(2-chlorophenyl)imino-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486647
(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135411703
(5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 137072068

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one (CID 135458961) is (5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is CQRGZVHWFOHZKY-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H9Cl2N3O3S/c17-11-6-5-10(21(23)24)7-9(11)8-14-15(22)20-16(25-14)19-13-4-2-1-3-12(13)18/h1-8H,(H,19,20,22)/b14-8+.
What are the key properties of (5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-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)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135458961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).