(5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one

C17H10ClN3O5S — CID 137072068

IUPAC(5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1ccc2c(c1[N+](=O)[O-])OCO2
InChIInChI=1S/C17H10ClN3O5S/c18-10-3-1-2-4-11(10)19-17-20-16(22)13(27-17)7-9-5-6-12-15(26-8-25-12)14(9)21(23)24/h1-7H,8H2,(H,19,20,22)/b13-7+
InChIKeyDXHCQJURIZOLPS-NTUHNPAUSA-N
MW403.80 g/mol
LogP3.87
Rot. Bonds3

About (5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137072068) has the molecular formula C17H10ClN3O5S and a molecular weight of 403.80 g/mol. Its IUPAC name is (5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137072068
Molecular FormulaC17H10ClN3O5S
Molecular Weight403.80 g/mol
Exact Mass403.00
IUPAC Name(5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1ccc2c(c1[N+](=O)[O-])OCO2
InChIInChI=1S/C17H10ClN3O5S/c18-10-3-1-2-4-11(10)19-17-20-16(22)13(27-17)7-9-5-6-12-15(26-8-25-12)14(9)21(23)24/h1-7H,8H2,(H,19,20,22)/b13-7+
InChIKeyDXHCQJURIZOLPS-NTUHNPAUSA-N
XLogP3.87
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 53.87
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

(5Z)-2-(2-chlorophenyl)imino-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135490668
(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135411703
(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135458961
2-(2-chlorophenyl)imino-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486647
2-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135698846
5-[(2-chlorophenyl)methylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 135563965
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135687818
(5E)-2-(2-chlorophenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135444105
(5E)-2-(2-chlorophenyl)imino-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135628758
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135479134
2-(2-chlorophenyl)imino-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135523477
(5E)-2-(2-fluorophenyl)imino-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 135781836

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one (CID 137072068) is (5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1ccc2c(c1[N+](=O)[O-])OCO2.
What is the InChIKey of (5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is DXHCQJURIZOLPS-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H10ClN3O5S/c18-10-3-1-2-4-11(10)19-17-20-16(22)13(27-17)7-9-5-6-12-15(26-8-25-12)14(9)21(23)24/h1-7H,8H2,(H,19,20,22)/b13-7+.
What are the key properties of (5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 403.80 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137072068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).