(5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C23H24N2O2S — CID 135507964

IUPAC(5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(/C=C2\S/C(=N/c3ccc(CCCC)cc3)NC2=O)cc1
InChIInChI=1S/C23H24N2O2S/c1-3-5-6-17-7-11-19(12-8-17)24-23-25-22(26)21(28-23)16-18-9-13-20(14-10-18)27-15-4-2/h4,7-14,16H,2-3,5-6,15H2,1H3,(H,24,25,26)/b21-16-
InChIKeyVPRMRRIWEMTELD-PGMHBOJBSA-N
MW392.52 g/mol
LogP5.49
Rot. Bonds8

About (5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135507964) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is (5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135507964
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name(5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(/C=C2\S/C(=N/c3ccc(CCCC)cc3)NC2=O)cc1
InChIInChI=1S/C23H24N2O2S/c1-3-5-6-17-7-11-19(12-8-17)24-23-25-22(26)21(28-23)16-18-9-13-20(14-10-18)27-15-4-2/h4,7-14,16H,2-3,5-6,15H2,1H3,(H,24,25,26)/b21-16-
InChIKeyVPRMRRIWEMTELD-PGMHBOJBSA-N
XLogP5.49
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-(4-chlorophenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135475212
2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135483163
5-[(4-octoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135400669
(5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135721457
(5Z)-2-(4-ethoxyphenyl)imino-5-[(4-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137065155
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449
5-benzylidene-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486653
(5Z)-2-(2-ethoxyphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135603002
(5Z)-2-(4-butylphenyl)imino-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135834729
(5Z)-2-(4-ethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137020557
(5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135404496

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135507964) is (5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(CCCC)cc3)NC2=O)cc1.
What is the InChIKey of (5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is VPRMRRIWEMTELD-PGMHBOJBSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-3-5-6-17-7-11-19(12-8-17)24-23-25-22(26)21(28-23)16-18-9-13-20(14-10-18)27-15-4-2/h4,7-14,16H,2-3,5-6,15H2,1H3,(H,24,25,26)/b21-16-.
What are the key properties of (5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 392.52 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135507964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).