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

C19H17N3O5S — CID 135522533

IUPAC2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/N=C2\NC(=O)C(=Cc3cc([N+](=O)[O-])ccc3OC)S2)cc1
InChIInChI=1S/C19H17N3O5S/c1-3-27-15-7-4-13(5-8-15)20-19-21-18(23)17(28-19)11-12-10-14(22(24)25)6-9-16(12)26-2/h4-11H,3H2,1-2H3,(H,20,21,23)
InChIKeySVDYGPINMCOMTM-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.89
Rot. Bonds6

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

2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135522533) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135522533
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/N=C2\NC(=O)C(=Cc3cc([N+](=O)[O-])ccc3OC)S2)cc1
InChIInChI=1S/C19H17N3O5S/c1-3-27-15-7-4-13(5-8-15)20-19-21-18(23)17(28-19)11-12-10-14(22(24)25)6-9-16(12)26-2/h4-11H,3H2,1-2H3,(H,20,21,23)
InChIKeySVDYGPINMCOMTM-UHFFFAOYSA-N
XLogP3.89
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.89
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

(5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080662
(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139116
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135420895
(5E)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080943
(5E)-2-(4-ethoxyphenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137139130
(5Z)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137121098
(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135645921
(5E)-2-(4-ethoxyphenyl)imino-5-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one
CID 137079444
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135627839
(5Z)-5-[(2,5-dimethylfuran-3-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563308
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137020094
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135535365

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135522533) is 2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2\NC(=O)C(=Cc3cc([N+](=O)[O-])ccc3OC)S2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is SVDYGPINMCOMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-3-27-15-7-4-13(5-8-15)20-19-21-18(23)17(28-19)11-12-10-14(22(24)25)6-9-16(12)26-2/h4-11H,3H2,1-2H3,(H,20,21,23).
What are the key properties of 2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 399.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135522533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).