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

C18H15N3O5S — CID 135486624

IUPAC2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1ccccc1/N=C1\NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)S1
InChIInChI=1S/C18H15N3O5S/c1-2-26-15-6-4-3-5-13(15)19-18-20-17(23)16(27-18)10-11-9-12(21(24)25)7-8-14(11)22/h3-10,22H,2H2,1H3,(H,19,20,23)
InChIKeyYQMXCZHCKSSXEK-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.59
Rot. Bonds5

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

2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135486624) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135486624
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1ccccc1/N=C1\NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)S1
InChIInChI=1S/C18H15N3O5S/c1-2-26-15-6-4-3-5-13(15)19-18-20-17(23)16(27-18)10-11-9-12(21(24)25)7-8-14(11)22/h3-10,22H,2H2,1H3,(H,19,20,23)
InChIKeyYQMXCZHCKSSXEK-UHFFFAOYSA-N
XLogP3.59
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
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

2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate
CID 135676554
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135555411
(5E)-2-(2-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844530
(5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137089341
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137063472
(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135458961
(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135641348
2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522533
(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137020059
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500978
4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135523034
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137019984

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135486624) is 2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1ccccc1/N=C1\NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)S1.
What is the InChIKey of 2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is YQMXCZHCKSSXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-2-26-15-6-4-3-5-13(15)19-18-20-17(23)16(27-18)10-11-9-12(21(24)25)7-8-14(11)22/h3-10,22H,2H2,1H3,(H,19,20,23).
What are the key properties of 2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 385.40 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135486624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).