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

C18H12Cl2N4O4S — CID 135889842

IUPAC(2E)-2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1C=C1S/C(=N/N=Cc2ccc(Cl)cc2Cl)NC1=O
InChIInChI=1S/C18H12Cl2N4O4S/c1-28-15-5-4-13(24(26)27)6-11(15)7-16-17(25)22-18(29-16)23-21-9-10-2-3-12(19)8-14(10)20/h2-9H,1H3,(H,22,23,25)
InChIKeyACGKHXRJISVMES-UHFFFAOYSA-N
MW451.29 g/mol
LogP4.50
Rot. Bonds5

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

(2E)-2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135889842) has the molecular formula C18H12Cl2N4O4S and a molecular weight of 451.29 g/mol. Its IUPAC name is (2E)-2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135889842
Molecular FormulaC18H12Cl2N4O4S
Molecular Weight451.29 g/mol
Exact Mass450.00
IUPAC Name(2E)-2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1C=C1S/C(=N/N=Cc2ccc(Cl)cc2Cl)NC1=O
InChIInChI=1S/C18H12Cl2N4O4S/c1-28-15-5-4-13(24(26)27)6-11(15)7-16-17(25)22-18(29-16)23-21-9-10-2-3-12(19)8-14(10)20/h2-9H,1H3,(H,22,23,25)
InChIKeyACGKHXRJISVMES-UHFFFAOYSA-N
XLogP4.50
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135889842) is (2E)-2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc([N+](=O)[O-])cc1C=C1S/C(=N/N=Cc2ccc(Cl)cc2Cl)NC1=O.
What is the InChIKey of (2E)-2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ACGKHXRJISVMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O4S/c1-28-15-5-4-13(24(26)27)6-11(15)7-16-17(25)22-18(29-16)23-21-9-10-2-3-12(19)8-14(10)20/h2-9H,1H3,(H,22,23,25).
What are the key properties of (2E)-2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
(2E)-2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 451.29 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135889842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).