(2Z,5R)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one

C21H18ClN3O2S — CID 136694759

IUPAC(2Z,5R)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(C(=O)C[C@H]2S/C(=N\N=C/C=C/c3ccccc3)NC2=O)ccc1Cl
InChIInChI=1S/C21H18ClN3O2S/c1-14-12-16(9-10-17(14)22)18(26)13-19-20(27)24-21(28-19)25-23-11-5-8-15-6-3-2-4-7-15/h2-12,19H,13H2,1H3,(H,24,25,27)/b8-5+,23-11-/t19-/m1/s1
InChIKeyJNIKUVMETDHLNM-NSELNCIGSA-N
MW411.91 g/mol
LogP4.51
Rot. Bonds6

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

(2Z,5R)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 136694759) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is (2Z,5R)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5R)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID136694759
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name(2Z,5R)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(C(=O)C[C@H]2S/C(=N\N=C/C=C/c3ccccc3)NC2=O)ccc1Cl
InChIInChI=1S/C21H18ClN3O2S/c1-14-12-16(9-10-17(14)22)18(26)13-19-20(27)24-21(28-19)25-23-11-5-8-15-6-3-2-4-7-15/h2-12,19H,13H2,1H3,(H,24,25,27)/b8-5+,23-11-/t19-/m1/s1
InChIKeyJNIKUVMETDHLNM-NSELNCIGSA-N
XLogP4.51
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-5-phenacyl-2-[(Z)-[(Z)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135754176
(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135626186
(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135616469
(2E)-5-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135942077
(2E)-2-(cinnamylidenehydrazinylidene)-5-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,3-thiazolidin-4-one
CID 135763240
(2E)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135734159
2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135521421
(2Z)-2-[(E)-benzylidenehydrazinylidene]-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 135757222
N-(3-chloro-4-methylphenyl)-2-[2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135526738
2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135744312
2-[2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide
CID 135512674
N-(2-methylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135852298

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5R)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one (CID 136694759) is (2Z,5R)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5R)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5R)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one is Cc1cc(C(=O)C[C@H]2S/C(=N\N=C/C=C/c3ccccc3)NC2=O)ccc1Cl.
What is the InChIKey of (2Z,5R)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is JNIKUVMETDHLNM-NSELNCIGSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-14-12-16(9-10-17(14)22)18(26)13-19-20(27)24-21(28-19)25-23-11-5-8-15-6-3-2-4-7-15/h2-12,19H,13H2,1H3,(H,24,25,27)/b8-5+,23-11-/t19-/m1/s1.
What are the key properties of (2Z,5R)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one?
(2Z,5R)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 411.91 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136694759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).