(2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C20H20ClN3O2S — CID 135447332

IUPAC(2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC(C)Oc1ccc(/C=N/N=C2\NC(=O)C(Cc3cccc(Cl)c3)S2)cc1
InChIInChI=1S/C20H20ClN3O2S/c1-13(2)26-17-8-6-14(7-9-17)12-22-24-20-23-19(25)18(27-20)11-15-4-3-5-16(21)10-15/h3-10,12-13,18H,11H2,1-2H3,(H,23,24,25)/b22-12+
InChIKeyXMKRYZLNENUSHN-WSDLNYQXSA-N
MW401.92 g/mol
LogP4.29
Rot. Bonds6

About (2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135447332) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is (2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135447332
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name(2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC(C)Oc1ccc(/C=N/N=C2\NC(=O)C(Cc3cccc(Cl)c3)S2)cc1
InChIInChI=1S/C20H20ClN3O2S/c1-13(2)26-17-8-6-14(7-9-17)12-22-24-20-23-19(25)18(27-20)11-15-4-3-5-16(21)10-15/h3-10,12-13,18H,11H2,1-2H3,(H,23,24,25)/b22-12+
InChIKeyXMKRYZLNENUSHN-WSDLNYQXSA-N
XLogP4.29
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.29
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

(2Z)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135473262
5-[(3-chlorophenyl)methyl]-2-[(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135522216
5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137221785
(2Z)-5-benzyl-2-[(E)-(3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135909626
(2Z,5S)-5-benzyl-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135885577
5-benzyl-2-[(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135453536
(2E)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135815354
2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135748103
(2Z)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135529616
5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137185309
(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135712101
(2Z,5R)-2-[(Z)-[5-(3-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135920456

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135447332) is (2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CC(C)Oc1ccc(/C=N/N=C2\NC(=O)C(Cc3cccc(Cl)c3)S2)cc1.
What is the InChIKey of (2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is XMKRYZLNENUSHN-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-13(2)26-17-8-6-14(7-9-17)12-22-24-20-23-19(25)18(27-20)11-15-4-3-5-16(21)10-15/h3-10,12-13,18H,11H2,1-2H3,(H,23,24,25)/b22-12+.
What are the key properties of (2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 401.92 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135447332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).