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

C22H24ClN3OS — CID 8556317

IUPAC(5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C\c2ccc(N(C)C)cc2)S/C1=N\c1ccccc1Cl
InChIInChI=1S/C22H24ClN3OS/c1-15(2)14-26-21(27)20(13-16-9-11-17(12-10-16)25(3)4)28-22(26)24-19-8-6-5-7-18(19)23/h5-13,15H,14H2,1-4H3/b20-13+,24-22-
InChIKeyIQPIPGSTDHDNDL-POHNCSCLSA-N
MW413.97 g/mol
LogP5.67
Rot. Bonds5

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

(5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one (PubChem CID 8556317) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is (5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
PubChem CID8556317
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC Name(5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C\c2ccc(N(C)C)cc2)S/C1=N\c1ccccc1Cl
InChIInChI=1S/C22H24ClN3OS/c1-15(2)14-26-21(27)20(13-16-9-11-17(12-10-16)25(3)4)28-22(26)24-19-8-6-5-7-18(19)23/h5-13,15H,14H2,1-4H3/b20-13+,24-22-
InChIKeyIQPIPGSTDHDNDL-POHNCSCLSA-N
XLogP5.67
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.97
LogP ≤ 55.67
H-Bond Donors ≤ 50
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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Related Compounds

(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 9486367
(5E)-2-(2-chlorophenyl)imino-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8556302
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 6367517
(5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135442979
(5E)-2-(3-chlorophenyl)imino-5-[(4-fluorophenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 9486580
2-[4-[(E)-[2-(2-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 9486298
(2E,5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18841894
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 8990732
3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2874189
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 27434778
(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 8990753
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 70682219

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one (CID 8556317) is (5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one is CC(C)CN1C(=O)/C(=C\c2ccc(N(C)C)cc2)S/C1=N\c1ccccc1Cl.
What is the InChIKey of (5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one?
The InChIKey is IQPIPGSTDHDNDL-POHNCSCLSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-15(2)14-26-21(27)20(13-16-9-11-17(12-10-16)25(3)4)28-22(26)24-19-8-6-5-7-18(19)23/h5-13,15H,14H2,1-4H3/b20-13+,24-22-.
What are the key properties of (5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one?
(5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one has a molecular weight of 413.97 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 8556317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).