(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one

C22H21N3O3S — CID 135757284

IUPAC(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C(=O)CC2S/C(=N\N=C\C(C)=C/c3ccccc3)NC2=O)cc1
InChIInChI=1S/C22H21N3O3S/c1-15(12-16-6-4-3-5-7-16)14-23-25-22-24-21(27)20(29-22)13-19(26)17-8-10-18(28-2)11-9-17/h3-12,14,20H,13H2,1-2H3,(H,24,25,27)/b15-12-,23-14+
InChIKeyPTOIPTBEVLCOKR-XUGFXQJUSA-N
MW407.50 g/mol
LogP3.94
Rot. Bonds7

About (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one

(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135757284) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135757284
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C(=O)CC2S/C(=N\N=C\C(C)=C/c3ccccc3)NC2=O)cc1
InChIInChI=1S/C22H21N3O3S/c1-15(12-16-6-4-3-5-7-16)14-23-25-22-24-21(27)20(29-22)13-19(26)17-8-10-18(28-2)11-9-17/h3-12,14,20H,13H2,1-2H3,(H,24,25,27)/b15-12-,23-14+
InChIKeyPTOIPTBEVLCOKR-XUGFXQJUSA-N
XLogP3.94
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.94
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'}

Analyze (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135616469
(2E)-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-5-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,3-thiazolidin-4-one
CID 135757285
(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135847141
ethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135707035
(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135762149
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
(2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135734157
2-[(2E,5R)-2-[(Z)-[3-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136667337
(2E)-5-phenacyl-2-[(Z)-[(Z)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135754176
2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135482564
(2Z)-2-[(E)-benzylidenehydrazinylidene]-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 135757222
(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135626186

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one (CID 135757284) is (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(C(=O)CC2S/C(=N\N=C\C(C)=C/c3ccccc3)NC2=O)cc1.
What is the InChIKey of (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is PTOIPTBEVLCOKR-XUGFXQJUSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-15(12-16-6-4-3-5-7-16)14-23-25-22-24-21(27)20(29-22)13-19(26)17-8-10-18(28-2)11-9-17/h3-12,14,20H,13H2,1-2H3,(H,24,25,27)/b15-12-,23-14+.
What are the key properties of (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one?
(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 407.50 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135757284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).