2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide

C16H20N4O3S — CID 135780057

IUPAC2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide
SMILESCOc1ccc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)NC(C)C)S2)cc1
InChIInChI=1S/C16H20N4O3S/c1-10(2)18-14(21)8-13-15(22)19-16(24-13)20-17-9-11-4-6-12(23-3)7-5-11/h4-7,9-10,13H,8H2,1-3H3,(H,18,21)(H,19,20,22)/b17-9-/t13-/m1/s1
InChIKeyPYLYYGQXLVNYRT-ZLYHGVDXSA-N
MW348.43 g/mol
LogP1.53
Rot. Bonds6

About 2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide

2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide (PubChem CID 135780057) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide
PubChem CID135780057
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide
SMILESCOc1ccc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)NC(C)C)S2)cc1
InChIInChI=1S/C16H20N4O3S/c1-10(2)18-14(21)8-13-15(22)19-16(24-13)20-17-9-11-4-6-12(23-3)7-5-11/h4-7,9-10,13H,8H2,1-3H3,(H,18,21)(H,19,20,22)/b17-9-/t13-/m1/s1
InChIKeyPYLYYGQXLVNYRT-ZLYHGVDXSA-N
XLogP1.53
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.53
H-Bond Donors ≤ 52
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

N-carbamoyl-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135798637
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
N-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135810737
2-[(2Z)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135659010
2-[(2E)-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135706987
2-[(2E,5S)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135692248
N-(2-methoxyphenyl)-2-[(2E,5S)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135852754
N-(2-chlorophenyl)-2-[2-[(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135538508
N-(2-ethylphenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135563456
N-(2-chlorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135628386
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 135640980
(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135847141

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide (CID 135780057) is 2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide is COc1ccc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)NC(C)C)S2)cc1.
What is the InChIKey of 2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide?
The InChIKey is PYLYYGQXLVNYRT-ZLYHGVDXSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-10(2)18-14(21)8-13-15(22)19-16(24-13)20-17-9-11-4-6-12(23-3)7-5-11/h4-7,9-10,13H,8H2,1-3H3,(H,18,21)(H,19,20,22)/b17-9-/t13-/m1/s1.
What are the key properties of 2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide?
2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide has a molecular weight of 348.43 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 135780057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).