2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C22H33N3O2S — CID 168576004

IUPAC2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCCCCCCCCCOc1ccc(C=NN=C2NC(=O)CS2)cc1
InChIInChI=1S/C22H33N3O2S/c1-2-3-4-5-6-7-8-9-10-11-16-27-20-14-12-19(13-15-20)17-23-25-22-24-21(26)18-28-22/h12-15,17H,2-11,16,18H2,1H3,(H,24,25,26)
InChIKeyXIXHTFYMYNKIBK-UHFFFAOYSA-N
MW403.59 g/mol
LogP5.54
Rot. Bonds14

About 2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168576004) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is 2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168576004
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC Name2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCCCCCCCCCOc1ccc(C=NN=C2NC(=O)CS2)cc1
InChIInChI=1S/C22H33N3O2S/c1-2-3-4-5-6-7-8-9-10-11-16-27-20-14-12-19(13-15-20)17-23-25-22-24-21(26)18-28-22/h12-15,17H,2-11,16,18H2,1H3,(H,24,25,26)
InChIKeyXIXHTFYMYNKIBK-UHFFFAOYSA-N
XLogP5.54
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 55.54
H-Bond Donors ≤ 51
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-[(4-nonoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574506
2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573973
2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574300
2-[(3-butoxy-4-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574302
(2Z)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135823200
(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 136695976
(2Z)-2-[(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135850652
(2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135628343
(2Z)-2-[(E)-(4-ethylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135800090
2-[(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573861
2-[[4-(4-methylphenoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575298
2-[(3-butoxy-4,5-difluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574330

Frequently Asked Questions

What is the IUPAC name of 2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168576004) is 2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCCCCCCCCCCOc1ccc(C=NN=C2NC(=O)CS2)cc1.
What is the InChIKey of 2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is XIXHTFYMYNKIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-2-3-4-5-6-7-8-9-10-11-16-27-20-14-12-19(13-15-20)17-23-25-22-24-21(26)18-28-22/h12-15,17H,2-11,16,18H2,1H3,(H,24,25,26).
What are the key properties of 2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 403.59 g/mol, XLogP of 5.54, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168576004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).