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

C19H17N3O6S — CID 137050936

IUPAC(5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H17N3O6S/c1-3-28-15-9-11(8-14(17(15)23)22(25)26)10-16-18(24)21-19(29-16)20-12-4-6-13(27-2)7-5-12/h4-10,23H,3H2,1-2H3,(H,20,21,24)/b16-10+
InChIKeySLDQMLODZWCINK-MHWRWJLKSA-N
MW415.43 g/mol
LogP3.60
Rot. Bonds6

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

(5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137050936) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137050936
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name(5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H17N3O6S/c1-3-28-15-9-11(8-14(17(15)23)22(25)26)10-16-18(24)21-19(29-16)20-12-4-6-13(27-2)7-5-12/h4-10,23H,3H2,1-2H3,(H,20,21,24)/b16-10+
InChIKeySLDQMLODZWCINK-MHWRWJLKSA-N
XLogP3.60
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137065025
(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135708622
(5E)-2-(4-methoxyphenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137051085
4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate
CID 135665228
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050551
(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137138132
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135781806
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135414214
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137020418
ethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137036145
methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137080577
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135478571

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137050936) is (5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of (5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is SLDQMLODZWCINK-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-3-28-15-9-11(8-14(17(15)23)22(25)26)10-16-18(24)21-19(29-16)20-12-4-6-13(27-2)7-5-12/h4-10,23H,3H2,1-2H3,(H,20,21,24)/b16-10+.
What are the key properties of (5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 415.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137050936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).