(2E)-5-benzyl-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

C20H18ClN3OS — CID 16648309

IUPAC(2E)-5-benzyl-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(Cc2ccccc2)S/C1=N/N=C/c1ccccc1Cl
InChIInChI=1S/C20H18ClN3OS/c1-2-12-24-19(25)18(13-15-8-4-3-5-9-15)26-20(24)23-22-14-16-10-6-7-11-17(16)21/h2-11,14,18H,1,12-13H2/b22-14+,23-20+
InChIKeyOXAZPSKTONAKBR-DAEAJKMYSA-N
MW383.90 g/mol
LogP4.40
Rot. Bonds6

About (2E)-5-benzyl-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

(2E)-5-benzyl-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 16648309) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is (2E)-5-benzyl-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-benzyl-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID16648309
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name(2E)-5-benzyl-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(Cc2ccccc2)S/C1=N/N=C/c1ccccc1Cl
InChIInChI=1S/C20H18ClN3OS/c1-2-12-24-19(25)18(13-15-8-4-3-5-9-15)26-20(24)23-22-14-16-10-6-7-11-17(16)21/h2-11,14,18H,1,12-13H2/b22-14+,23-20+
InChIKeyOXAZPSKTONAKBR-DAEAJKMYSA-N
XLogP4.40
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzyl-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-benzyl-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 16648309) is (2E)-5-benzyl-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-benzyl-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-benzyl-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(Cc2ccccc2)S/C1=N/N=C/c1ccccc1Cl.
What is the InChIKey of (2E)-5-benzyl-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is OXAZPSKTONAKBR-DAEAJKMYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-2-12-24-19(25)18(13-15-8-4-3-5-9-15)26-20(24)23-22-14-16-10-6-7-11-17(16)21/h2-11,14,18H,1,12-13H2/b22-14+,23-20+.
What are the key properties of (2E)-5-benzyl-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
(2E)-5-benzyl-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 383.90 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-benzyl-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 16648309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).