(2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C20H18N4O5S — CID 135762152

IUPAC(2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(C(=O)CC2S/C(=N\N=C\c3cc([N+](=O)[O-])ccc3O)NC2=O)cc1C
InChIInChI=1S/C20H18N4O5S/c1-11-3-4-13(7-12(11)2)17(26)9-18-19(27)22-20(30-18)23-21-10-14-8-15(24(28)29)5-6-16(14)25/h3-8,10,18,25H,9H2,1-2H3,(H,22,23,27)/b21-10+
InChIKeyLQSXUNVFLYPZFV-UFFVCSGVSA-N
MW426.45 g/mol
LogP3.11
Rot. Bonds6

About (2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135762152) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is (2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135762152
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name(2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(C(=O)CC2S/C(=N\N=C\c3cc([N+](=O)[O-])ccc3O)NC2=O)cc1C
InChIInChI=1S/C20H18N4O5S/c1-11-3-4-13(7-12(11)2)17(26)9-18-19(27)22-20(30-18)23-21-10-14-8-15(24(28)29)5-6-16(14)25/h3-8,10,18,25H,9H2,1-2H3,(H,22,23,27)/b21-10+
InChIKeyLQSXUNVFLYPZFV-UFFVCSGVSA-N
XLogP3.11
TPSA134.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135734160
(2Z)-2-[(E)-benzylidenehydrazinylidene]-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 135757222
(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135762149
(2E)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135734159
(2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135734155
(2E)-2-[(E)-1-(4-nitrophenyl)ethylidenehydrazinylidene]-5-phenacyl-1,3-thiazolidin-4-one
CID 135706868
2-[(2E,5R)-2-[(E)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135682710
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438
2-[(2Z,5S)-2-[(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137229757
2-[2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172983981
2-[(2E,5S)-2-[(E)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135851867
2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621164

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135762152) is (2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is Cc1ccc(C(=O)CC2S/C(=N\N=C\c3cc([N+](=O)[O-])ccc3O)NC2=O)cc1C.
What is the InChIKey of (2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is LQSXUNVFLYPZFV-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-11-3-4-13(7-12(11)2)17(26)9-18-19(27)22-20(30-18)23-21-10-14-8-15(24(28)29)5-6-16(14)25/h3-8,10,18,25H,9H2,1-2H3,(H,22,23,27)/b21-10+.
What are the key properties of (2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 426.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135762152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).