2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide

C21H29ClN4O2S — CID 135587811

IUPAC2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide
SMILESCCCCCCCCNC(=O)CC1S/C(=N/N=C(C)c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C21H29ClN4O2S/c1-3-4-5-6-7-8-13-23-19(27)14-18-20(28)24-21(29-18)26-25-15(2)16-9-11-17(22)12-10-16/h9-12,18H,3-8,13-14H2,1-2H3,(H,23,27)(H,24,26,28)
InChIKeyJEIVXSOYTCQRJY-UHFFFAOYSA-N
MW437.01 g/mol
LogP4.52
Rot. Bonds11

About 2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide

2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide (PubChem CID 135587811) has the molecular formula C21H29ClN4O2S and a molecular weight of 437.01 g/mol. Its IUPAC name is 2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide.

Molecular Properties

Compound Name2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide
PubChem CID135587811
Molecular FormulaC21H29ClN4O2S
Molecular Weight437.01 g/mol
Exact Mass436.17
IUPAC Name2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide
SMILESCCCCCCCCNC(=O)CC1S/C(=N/N=C(C)c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C21H29ClN4O2S/c1-3-4-5-6-7-8-13-23-19(27)14-18-20(28)24-21(29-18)26-25-15(2)16-9-11-17(22)12-10-16/h9-12,18H,3-8,13-14H2,1-2H3,(H,23,27)(H,24,26,28)
InChIKeyJEIVXSOYTCQRJY-UHFFFAOYSA-N
XLogP4.52
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[(2Z)-2-[(E)-1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide
CID 135589078
2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide
CID 135815626
N-ethyl-2-[(5R)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 137085060
N-ethyl-2-[4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 172942517
2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
CID 135667456
2-[(2E,5R)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
CID 135934467
2-[2-(3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide
CID 136914396
2-[(2E,5S)-2-[(Z)-1-(3-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-ethylacetamide
CID 135659652
5-benzyl-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135505620
5-benzyl-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137184948
2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135531551
2-[(2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135845629

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide?
The IUPAC name of 2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide (CID 135587811) is 2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide.
What is the SMILES notation for 2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide?
The canonical SMILES for 2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide is CCCCCCCCNC(=O)CC1S/C(=N/N=C(C)c2ccc(Cl)cc2)NC1=O.
What is the InChIKey of 2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide?
The InChIKey is JEIVXSOYTCQRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2S/c1-3-4-5-6-7-8-13-23-19(27)14-18-20(28)24-21(29-18)26-25-15(2)16-9-11-17(22)12-10-16/h9-12,18H,3-8,13-14H2,1-2H3,(H,23,27)(H,24,26,28).
What are the key properties of 2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide?
2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide has a molecular weight of 437.01 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide is sourced from PubChem (CID 135587811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).