(5E)-2-(4-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one

C18H16ClN3OS — CID 135620514

IUPAC(5E)-2-(4-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)cc1
InChIInChI=1S/C18H16ClN3OS/c1-22(2)15-9-3-12(4-10-15)11-16-17(23)21-18(24-16)20-14-7-5-13(19)6-8-14/h3-11H,1-2H3,(H,20,21,23)/b16-11+
InChIKeyJRZJCZHOJRDUFS-LFIBNONCSA-N
MW357.87 g/mol
LogP4.30
Rot. Bonds3

About (5E)-2-(4-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135620514) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is (5E)-2-(4-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(4-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID135620514
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name(5E)-2-(4-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)cc1
InChIInChI=1S/C18H16ClN3OS/c1-22(2)15-9-3-12(4-10-15)11-16-17(23)21-18(24-16)20-14-7-5-13(19)6-8-14/h3-11H,1-2H3,(H,20,21,23)/b16-11+
InChIKeyJRZJCZHOJRDUFS-LFIBNONCSA-N
XLogP4.30
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(4-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 135620514) is (5E)-2-(4-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(4-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(4-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one is CN(C)c1ccc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)cc1.
What is the InChIKey of (5E)-2-(4-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is JRZJCZHOJRDUFS-LFIBNONCSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-22(2)15-9-3-12(4-10-15)11-16-17(23)21-18(24-16)20-14-7-5-13(19)6-8-14/h3-11H,1-2H3,(H,20,21,23)/b16-11+.
What are the key properties of (5E)-2-(4-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(4-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 357.87 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135620514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).