(2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

C22H22Cl2N4OS — CID 16648312

IUPAC(2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(Cc2ccc(Cl)c(Cl)c2)S/C1=N/N=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C22H22Cl2N4OS/c1-4-11-28-21(29)20(13-16-7-10-18(23)19(24)12-16)30-22(28)26-25-14-15-5-8-17(9-6-15)27(2)3/h4-10,12,14,20H,1,11,13H2,2-3H3/b25-14+,26-22+
InChIKeyFHOYKDGPTFBACT-OQIFMASLSA-N
MW461.42 g/mol
LogP5.12
Rot. Bonds7

About (2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

(2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 16648312) has the molecular formula C22H22Cl2N4OS and a molecular weight of 461.42 g/mol. Its IUPAC name is (2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID16648312
Molecular FormulaC22H22Cl2N4OS
Molecular Weight461.42 g/mol
Exact Mass460.09
IUPAC Name(2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(Cc2ccc(Cl)c(Cl)c2)S/C1=N/N=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C22H22Cl2N4OS/c1-4-11-28-21(29)20(13-16-7-10-18(23)19(24)12-16)30-22(28)26-25-14-15-5-8-17(9-6-15)27(2)3/h4-10,12,14,20H,1,11,13H2,2-3H3/b25-14+,26-22+
InChIKeyFHOYKDGPTFBACT-OQIFMASLSA-N
XLogP5.12
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 16648312) is (2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(Cc2ccc(Cl)c(Cl)c2)S/C1=N/N=C/c1ccc(N(C)C)cc1.
What is the InChIKey of (2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is FHOYKDGPTFBACT-OQIFMASLSA-N. The full InChI is InChI=1S/C22H22Cl2N4OS/c1-4-11-28-21(29)20(13-16-7-10-18(23)19(24)12-16)30-22(28)26-25-14-15-5-8-17(9-6-15)27(2)3/h4-10,12,14,20H,1,11,13H2,2-3H3/b25-14+,26-22+.
What are the key properties of (2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
(2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 461.42 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 16648312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).