(5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C20H19N3O5S — CID 135592457

IUPAC(5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N/Cc3cc(C)cc(C)c3)NC2=O)c1O
InChIInChI=1S/C20H19N3O5S/c1-11-4-12(2)6-13(5-11)10-21-20-22-19(25)17(29-20)8-14-7-15(23(26)27)9-16(28-3)18(14)24/h4-9,24H,10H2,1-3H3,(H,21,22,25)/b17-8-
InChIKeyVHNABFZZQPMIDG-IUXPMGMMSA-N
MW413.46 g/mol
LogP3.69
Rot. Bonds5

About (5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135592457) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is (5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135592457
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name(5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N/Cc3cc(C)cc(C)c3)NC2=O)c1O
InChIInChI=1S/C20H19N3O5S/c1-11-4-12(2)6-13(5-11)10-21-20-22-19(25)17(29-20)8-14-7-15(23(26)27)9-16(28-3)18(14)24/h4-9,24H,10H2,1-3H3,(H,21,22,25)/b17-8-
InChIKeyVHNABFZZQPMIDG-IUXPMGMMSA-N
XLogP3.69
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.69
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

(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124664112
(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one
CID 135592464
(5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137089341
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methylimino]-1,3-thiazolidin-4-one
CID 177376640
5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 136700717
2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522533
(5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126131597
(5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 135592451
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one
CID 135592504
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126069943
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773802
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one
CID 135592495

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135592457) is (5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N/Cc3cc(C)cc(C)c3)NC2=O)c1O.
What is the InChIKey of (5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is VHNABFZZQPMIDG-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-11-4-12(2)6-13(5-11)10-21-20-22-19(25)17(29-20)8-14-7-15(23(26)27)9-16(28-3)18(14)24/h4-9,24H,10H2,1-3H3,(H,21,22,25)/b17-8-.
What are the key properties of (5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 413.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135592457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).