ethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C20H17N5O7S — CID 154584456

IUPACethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOC(=O)/C=C1\S/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H17N5O7S/c1-2-32-18(26)11-17-19(27)23(12-13-6-4-3-5-7-13)20(33-17)22-21-15-9-8-14(24(28)29)10-16(15)25(30)31/h3-11,21H,2,12H2,1H3/b17-11-,22-20-
InChIKeyGOGZSHZSRKNZIQ-YJGHASPHSA-N
MW471.45 g/mol
LogP3.41
Rot. Bonds8

About ethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

ethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 154584456) has the molecular formula C20H17N5O7S and a molecular weight of 471.45 g/mol. Its IUPAC name is ethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID154584456
Molecular FormulaC20H17N5O7S
Molecular Weight471.45 g/mol
Exact Mass471.08
IUPAC Nameethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOC(=O)/C=C1\S/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H17N5O7S/c1-2-32-18(26)11-17-19(27)23(12-13-6-4-3-5-7-13)20(33-17)22-21-15-9-8-14(24(28)29)10-16(15)25(30)31/h3-11,21H,2,12H2,1H3/b17-11-,22-20-
InChIKeyGOGZSHZSRKNZIQ-YJGHASPHSA-N
XLogP3.41
TPSA157.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 ethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 154584456) is ethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCOC(=O)/C=C1\S/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is GOGZSHZSRKNZIQ-YJGHASPHSA-N. The full InChI is InChI=1S/C20H17N5O7S/c1-2-32-18(26)11-17-19(27)23(12-13-6-4-3-5-7-13)20(33-17)22-21-15-9-8-14(24(28)29)10-16(15)25(30)31/h3-11,21H,2,12H2,1H3/b17-11-,22-20-.
What are the key properties of ethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
ethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 471.45 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 154584456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).