(2Z,5R)-5-[(4-butylphenyl)methyl]-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one

C19H21N3O2S — CID 136728769

IUPAC(2Z,5R)-5-[(4-butylphenyl)methyl]-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(C[C@H]2S/C(=N\N=C/c3ccco3)NC2=O)cc1
InChIInChI=1S/C19H21N3O2S/c1-2-3-5-14-7-9-15(10-8-14)12-17-18(23)21-19(25-17)22-20-13-16-6-4-11-24-16/h4,6-11,13,17H,2-3,5,12H2,1H3,(H,21,22,23)/b20-13-/t17-/m1/s1
InChIKeyMTTKKYWVJUYXSP-VJOZSWGJSA-N
MW355.46 g/mol
LogP3.79
Rot. Bonds7

About (2Z,5R)-5-[(4-butylphenyl)methyl]-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z,5R)-5-[(4-butylphenyl)methyl]-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 136728769) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (2Z,5R)-5-[(4-butylphenyl)methyl]-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5R)-5-[(4-butylphenyl)methyl]-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID136728769
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(2Z,5R)-5-[(4-butylphenyl)methyl]-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(C[C@H]2S/C(=N\N=C/c3ccco3)NC2=O)cc1
InChIInChI=1S/C19H21N3O2S/c1-2-3-5-14-7-9-15(10-8-14)12-17-18(23)21-19(25-17)22-20-13-16-6-4-11-24-16/h4,6-11,13,17H,2-3,5,12H2,1H3,(H,21,22,23)/b20-13-/t17-/m1/s1
InChIKeyMTTKKYWVJUYXSP-VJOZSWGJSA-N
XLogP3.79
TPSA66.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(furan-2-ylmethylidenehydrazinylidene)-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135798981
2-(furan-2-ylmethylidenehydrazinylidene)-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135455712
(2Z)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135421677
5-[(4-bromophenyl)methyl]-2-(furan-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135465250
(5R)-2-(furan-2-ylmethylidenehydrazinylidene)-5-propyl-1,3-thiazolidin-4-one
CID 137195334
(2Z)-5-[(3,4-dichlorophenyl)methyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135887063
(2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135779238
2-[(E)-furan-2-ylmethylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 137186438
(2Z,5R)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135934506
(2E,5S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135666862
(2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135711096
(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-5-(2-hydroxyethyl)-1,3-thiazolidin-4-one
CID 135815216

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-5-[(4-butylphenyl)methyl]-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5R)-5-[(4-butylphenyl)methyl]-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 136728769) is (2Z,5R)-5-[(4-butylphenyl)methyl]-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5R)-5-[(4-butylphenyl)methyl]-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5R)-5-[(4-butylphenyl)methyl]-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCCc1ccc(C[C@H]2S/C(=N\N=C/c3ccco3)NC2=O)cc1.
What is the InChIKey of (2Z,5R)-5-[(4-butylphenyl)methyl]-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is MTTKKYWVJUYXSP-VJOZSWGJSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-2-3-5-14-7-9-15(10-8-14)12-17-18(23)21-19(25-17)22-20-13-16-6-4-11-24-16/h4,6-11,13,17H,2-3,5,12H2,1H3,(H,21,22,23)/b20-13-/t17-/m1/s1.
What are the key properties of (2Z,5R)-5-[(4-butylphenyl)methyl]-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z,5R)-5-[(4-butylphenyl)methyl]-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 355.46 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R)-5-[(4-butylphenyl)methyl]-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136728769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).