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

C19H17BrN2O2S — CID 126234618

IUPAC(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cccc(Br)c2)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C19H17BrN2O2S/c1-3-22-18(23)17(12-13-5-4-6-14(20)11-13)25-19(22)21-15-7-9-16(24-2)10-8-15/h4-12H,3H2,1-2H3/b17-12+,21-19-
InChIKeyABVFTMKDFDUSIQ-CUNGHOPLSA-N
MW417.33 g/mol
LogP5.08
Rot. Bonds4

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

(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126234618) has the molecular formula C19H17BrN2O2S and a molecular weight of 417.33 g/mol. Its IUPAC name is (5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID126234618
Molecular FormulaC19H17BrN2O2S
Molecular Weight417.33 g/mol
Exact Mass416.02
IUPAC Name(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cccc(Br)c2)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C19H17BrN2O2S/c1-3-22-18(23)17(12-13-5-4-6-14(20)11-13)25-19(22)21-15-7-9-16(24-2)10-8-15/h4-12H,3H2,1-2H3/b17-12+,21-19-
InChIKeyABVFTMKDFDUSIQ-CUNGHOPLSA-N
XLogP5.08
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126236270
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126241116
4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124653960
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 126241515
(5E)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484688
(5Z)-5-[(3-bromophenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126093479
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126247447
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126237247
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126241653
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 18773513
(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126252662
(5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126252225

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126234618) is (5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cccc(Br)c2)S/C1=N\c1ccc(OC)cc1.
What is the InChIKey of (5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is ABVFTMKDFDUSIQ-CUNGHOPLSA-N. The full InChI is InChI=1S/C19H17BrN2O2S/c1-3-22-18(23)17(12-13-5-4-6-14(20)11-13)25-19(22)21-15-7-9-16(24-2)10-8-15/h4-12H,3H2,1-2H3/b17-12+,21-19-.
What are the key properties of (5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 417.33 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126234618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).