(5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C19H17BrN2OS — CID 9484611

IUPAC(5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C19H17BrN2OS/c1-3-22-18(23)17(12-14-6-8-15(20)9-7-14)24-19(22)21-16-10-4-13(2)5-11-16/h4-12H,3H2,1-2H3/b17-12+,21-19-
InChIKeyXYFFYYNANJCGFK-CUNGHOPLSA-N
MW401.33 g/mol
LogP5.38
Rot. Bonds3

About (5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 9484611) has the molecular formula C19H17BrN2OS and a molecular weight of 401.33 g/mol. Its IUPAC name is (5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID9484611
Molecular FormulaC19H17BrN2OS
Molecular Weight401.33 g/mol
Exact Mass400.02
IUPAC Name(5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C19H17BrN2OS/c1-3-22-18(23)17(12-14-6-8-15(20)9-7-14)24-19(22)21-16-10-4-13(2)5-11-16/h4-12H,3H2,1-2H3/b17-12+,21-19-
InChIKeyXYFFYYNANJCGFK-CUNGHOPLSA-N
XLogP5.38
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.33
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126253124
(5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486949
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126236270
(5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 9484669
5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 3690656
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126244957
(5E)-3-ethyl-2-(4-methylphenyl)imino-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8555041
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9484583
(5E)-3-ethyl-2-(2-fluorophenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485732
(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126252662
(5E)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484688
4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3805318

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 9484611) is (5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N\c1ccc(C)cc1.
What is the InChIKey of (5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is XYFFYYNANJCGFK-CUNGHOPLSA-N. The full InChI is InChI=1S/C19H17BrN2OS/c1-3-22-18(23)17(12-14-6-8-15(20)9-7-14)24-19(22)21-16-10-4-13(2)5-11-16/h4-12H,3H2,1-2H3/b17-12+,21-19-.
What are the key properties of (5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 401.33 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 9484611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).