(2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one

C21H21BrN2O2S — CID 26987407

IUPAC(2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1Br
InChIInChI=1S/C21H21BrN2O2S/c1-3-11-26-18-10-7-15(12-17(18)22)13-19-20(25)24-21(27-19)23-16-8-5-14(4-2)6-9-16/h3,5-10,12-13,21,23H,1,4,11H2,2H3,(H,24,25)/b19-13-/t21-/m0/s1
InChIKeyAMFZFKFGBQGKPC-FNGUVFISSA-N
MW445.38 g/mol
LogP5.18
Rot. Bonds7

About (2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one

(2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one (PubChem CID 26987407) has the molecular formula C21H21BrN2O2S and a molecular weight of 445.38 g/mol. Its IUPAC name is (2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
PubChem CID26987407
Molecular FormulaC21H21BrN2O2S
Molecular Weight445.38 g/mol
Exact Mass444.05
IUPAC Name(2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1Br
InChIInChI=1S/C21H21BrN2O2S/c1-3-11-26-18-10-7-15(12-17(18)22)13-19-20(25)24-21(27-19)23-16-8-5-14(4-2)6-9-16/h3,5-10,12-13,21,23H,1,4,11H2,2H3,(H,24,25)/b19-13-/t21-/m0/s1
InChIKeyAMFZFKFGBQGKPC-FNGUVFISSA-N
XLogP5.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
The IUPAC name of (2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one (CID 26987407) is (2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
The canonical SMILES for (2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one is C=CCOc1ccc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1Br.
What is the InChIKey of (2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
The InChIKey is AMFZFKFGBQGKPC-FNGUVFISSA-N. The full InChI is InChI=1S/C21H21BrN2O2S/c1-3-11-26-18-10-7-15(12-17(18)22)13-19-20(25)24-21(27-19)23-16-8-5-14(4-2)6-9-16/h3,5-10,12-13,21,23H,1,4,11H2,2H3,(H,24,25)/b19-13-/t21-/m0/s1.
What are the key properties of (2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
(2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one has a molecular weight of 445.38 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 26987407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).