(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-1,3-thiazolidin-4-one

C21H22ClN3OS — CID 135712021

IUPAC(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(/C=N/N=C2\NC(=O)C(Cc3ccc(Cl)cc3)S2)cc1
InChIInChI=1S/C21H22ClN3OS/c1-21(2,3)16-8-4-15(5-9-16)13-23-25-20-24-19(26)18(27-20)12-14-6-10-17(22)11-7-14/h4-11,13,18H,12H2,1-3H3,(H,24,25,26)/b23-13+
InChIKeyMBZOJGFKQHNYPZ-YDZHTSKRSA-N
MW399.95 g/mol
LogP4.80
Rot. Bonds4

About (2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-1,3-thiazolidin-4-one

(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135712021) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is (2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID135712021
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(/C=N/N=C2\NC(=O)C(Cc3ccc(Cl)cc3)S2)cc1
InChIInChI=1S/C21H22ClN3OS/c1-21(2,3)16-8-4-15(5-9-16)13-23-25-20-24-19(26)18(27-20)12-14-6-10-17(22)11-7-14/h4-11,13,18H,12H2,1-3H3,(H,24,25,26)/b23-13+
InChIKeyMBZOJGFKQHNYPZ-YDZHTSKRSA-N
XLogP4.80
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-2-[(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135453536
5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137185309
(2Z)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135473262
(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135643806
(2E)-5-[(4-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135747355
(2E)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135815354
(2E)-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135536240
(2E,5R)-2-[(Z)-benzylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135726150
(2Z)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135782621
(2Z)-5-[(4-chlorophenyl)methyl]-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135473256
(2E,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135780040
(2E,5S)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135763924

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-1,3-thiazolidin-4-one (CID 135712021) is (2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-1,3-thiazolidin-4-one is CC(C)(C)c1ccc(/C=N/N=C2\NC(=O)C(Cc3ccc(Cl)cc3)S2)cc1.
What is the InChIKey of (2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is MBZOJGFKQHNYPZ-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-21(2,3)16-8-4-15(5-9-16)13-23-25-20-24-19(26)18(27-20)12-14-6-10-17(22)11-7-14/h4-11,13,18H,12H2,1-3H3,(H,24,25,26)/b23-13+.
What are the key properties of (2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-1,3-thiazolidin-4-one?
(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 399.95 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135712021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).