(2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C24H27N3O2S — CID 136704964

IUPAC(2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(/C=N\N=C2\NC(=O)[C@H](Cc3ccc(CCCC)cc3)S2)cc1
InChIInChI=1S/C24H27N3O2S/c1-3-5-6-18-7-9-19(10-8-18)16-22-23(28)26-24(30-22)27-25-17-20-11-13-21(14-12-20)29-15-4-2/h4,7-14,17,22H,2-3,5-6,15-16H2,1H3,(H,26,27,28)/b25-17-/t22-/m0/s1
InChIKeyLFMODBDTVPBAEJ-BRZNVLFUSA-N
MW421.57 g/mol
LogP4.76
Rot. Bonds10

About (2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 136704964) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is (2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID136704964
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name(2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(/C=N\N=C2\NC(=O)[C@H](Cc3ccc(CCCC)cc3)S2)cc1
InChIInChI=1S/C24H27N3O2S/c1-3-5-6-18-7-9-19(10-8-18)16-22-23(28)26-24(30-22)27-25-17-20-11-13-21(14-12-20)29-15-4-2/h4,7-14,17,22H,2-3,5-6,15-16H2,1H3,(H,26,27,28)/b25-17-/t22-/m0/s1
InChIKeyLFMODBDTVPBAEJ-BRZNVLFUSA-N
XLogP4.76
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135779238
(2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135711096
(2E)-5-[(4-ethylphenyl)methyl]-2-[(E)-(4-hexoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135628308
(2E)-5-[(4-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135562721
(2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 136862612
(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 136829509
5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135533365
(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135576445
(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 135645351
(2E)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 135845579
(2E,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136668808
(2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135712195

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 136704964) is (2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is C=CCOc1ccc(/C=N\N=C2\NC(=O)[C@H](Cc3ccc(CCCC)cc3)S2)cc1.
What is the InChIKey of (2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is LFMODBDTVPBAEJ-BRZNVLFUSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-3-5-6-18-7-9-19(10-8-18)16-22-23(28)26-24(30-22)27-25-17-20-11-13-21(14-12-20)29-15-4-2/h4,7-14,17,22H,2-3,5-6,15-16H2,1H3,(H,26,27,28)/b25-17-/t22-/m0/s1.
What are the key properties of (2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 421.57 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136704964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).