(5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C21H22BrN3OS — CID 137080227

IUPAC(5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc1Br
InChIInChI=1S/C21H22BrN3OS/c1-4-25(5-2)18-11-8-15(12-17(18)22)13-19-20(26)24-21(27-19)23-16-9-6-14(3)7-10-16/h6-13H,4-5H2,1-3H3,(H,23,24,26)/b19-13+
InChIKeyMEXHFLOLAXZZAW-CPNJWEJPSA-N
MW444.40 g/mol
LogP5.50
Rot. Bonds5

About (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137080227) has the molecular formula C21H22BrN3OS and a molecular weight of 444.40 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137080227
Molecular FormulaC21H22BrN3OS
Molecular Weight444.40 g/mol
Exact Mass443.07
IUPAC Name(5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc1Br
InChIInChI=1S/C21H22BrN3OS/c1-4-25(5-2)18-11-8-15(12-17(18)22)13-19-20(26)24-21(27-19)23-16-9-6-14(3)7-10-16/h6-13H,4-5H2,1-3H3,(H,23,24,26)/b19-13+
InChIKeyMEXHFLOLAXZZAW-CPNJWEJPSA-N
XLogP5.50
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 55.50
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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Related Compounds

(5Z)-2-[4-(diethylamino)phenyl]imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135766048
5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135470195
5-[(3-bromophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135523188
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137180
(5E)-5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135404507
(5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137051209
2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 135534005
(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137075284
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137081113
[2-bromo-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137020648
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135403926
(5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070240

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137080227) is (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is CCN(CC)c1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc1Br.
What is the InChIKey of (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is MEXHFLOLAXZZAW-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H22BrN3OS/c1-4-25(5-2)18-11-8-15(12-17(18)22)13-19-20(26)24-21(27-19)23-16-9-6-14(3)7-10-16/h6-13H,4-5H2,1-3H3,(H,23,24,26)/b19-13+.
What are the key properties of (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 444.40 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137080227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).