(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]-1,3-thiazolidin-4-one

C21H18N4O3S2 — CID 135451678

IUPAC(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\S/C(=N/Nc3nc(-c4ccccc4)cs3)NC2=O)cc1OC
InChIInChI=1S/C21H18N4O3S2/c1-27-16-9-8-13(10-17(16)28-2)11-18-19(26)23-21(30-18)25-24-20-22-15(12-29-20)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,22,24)(H,23,25,26)/b18-11-
InChIKeyUTQSUAZAWYRLIC-WQRHYEAKSA-N
MW438.53 g/mol
LogP4.41
Rot. Bonds6

About (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]-1,3-thiazolidin-4-one

(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135451678) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135451678
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\S/C(=N/Nc3nc(-c4ccccc4)cs3)NC2=O)cc1OC
InChIInChI=1S/C21H18N4O3S2/c1-27-16-9-8-13(10-17(16)28-2)11-18-19(26)23-21(30-18)25-24-20-22-15(12-29-20)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,22,24)(H,23,25,26)/b18-11-
InChIKeyUTQSUAZAWYRLIC-WQRHYEAKSA-N
XLogP4.41
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.41
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]-1,3-thiazolidin-4-one (CID 135451678) is (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=C2\S/C(=N/Nc3nc(-c4ccccc4)cs3)NC2=O)cc1OC.
What is the InChIKey of (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is UTQSUAZAWYRLIC-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-27-16-9-8-13(10-17(16)28-2)11-18-19(26)23-21(30-18)25-24-20-22-15(12-29-20)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,22,24)(H,23,25,26)/b18-11-.
What are the key properties of (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]-1,3-thiazolidin-4-one?
(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 438.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135451678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).