ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate

C23H25N3O3S — CID 136772062

IUPACethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(C[C@@H]2S/C(=N\N=C/c3ccc(C(C)C)cc3)NC2=O)cc1
InChIInChI=1S/C23H25N3O3S/c1-4-29-22(28)19-11-5-16(6-12-19)13-20-21(27)25-23(30-20)26-24-14-17-7-9-18(10-8-17)15(2)3/h5-12,14-15,20H,4,13H2,1-3H3,(H,25,26,27)/b24-14-/t20-/m0/s1
InChIKeyUIHUWLVNFSZAGV-CFKHXJFWSA-N
MW423.54 g/mol
LogP4.15
Rot. Bonds7

About ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate

ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate (PubChem CID 136772062) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate
PubChem CID136772062
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Nameethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(C[C@@H]2S/C(=N\N=C/c3ccc(C(C)C)cc3)NC2=O)cc1
InChIInChI=1S/C23H25N3O3S/c1-4-29-22(28)19-11-5-16(6-12-19)13-20-21(27)25-23(30-20)26-24-14-17-7-9-18(10-8-17)15(2)3/h5-12,14-15,20H,4,13H2,1-3H3,(H,25,26,27)/b24-14-/t20-/m0/s1
InChIKeyUIHUWLVNFSZAGV-CFKHXJFWSA-N
XLogP4.15
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137185309
ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
CID 135786792
(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
(2Z,5R)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 136690155
ethyl 4-[[2-[(2E)-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135659487
(2E)-5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135628357
(2E)-2-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135712273
(2E)-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135536240
(2E,5R)-2-[(Z)-benzylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135726150
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate (CID 136772062) is ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate is CCOC(=O)c1ccc(C[C@@H]2S/C(=N\N=C/c3ccc(C(C)C)cc3)NC2=O)cc1.
What is the InChIKey of ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate?
The InChIKey is UIHUWLVNFSZAGV-CFKHXJFWSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-4-29-22(28)19-11-5-16(6-12-19)13-20-21(27)25-23(30-20)26-24-14-17-7-9-18(10-8-17)15(2)3/h5-12,14-15,20H,4,13H2,1-3H3,(H,25,26,27)/b24-14-/t20-/m0/s1.
What are the key properties of ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate?
ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate has a molecular weight of 423.54 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate is sourced from PubChem (CID 136772062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).