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

C19H27N3O2S — CID 135628343

IUPAC(2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCCCCCOc1ccc(/C=N/N=C2\NC(=O)C(C)S2)cc1
InChIInChI=1S/C19H27N3O2S/c1-3-4-5-6-7-8-13-24-17-11-9-16(10-12-17)14-20-22-19-21-18(23)15(2)25-19/h9-12,14-15H,3-8,13H2,1-2H3,(H,21,22,23)/b20-14+
InChIKeyMZRAHDHKAQEWML-XSFVSMFZSA-N
MW361.51 g/mol
LogP4.37
Rot. Bonds10

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

(2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135628343) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is (2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135628343
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name(2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCCCCCOc1ccc(/C=N/N=C2\NC(=O)C(C)S2)cc1
InChIInChI=1S/C19H27N3O2S/c1-3-4-5-6-7-8-13-24-17-11-9-16(10-12-17)14-20-22-19-21-18(23)15(2)25-19/h9-12,14-15H,3-8,13H2,1-2H3,(H,21,22,23)/b20-14+
InChIKeyMZRAHDHKAQEWML-XSFVSMFZSA-N
XLogP4.37
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.37
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

(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-[(4-ethylphenyl)methyl]-2-[(E)-(4-hexoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135628308
(2E)-5-[(4-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135562721
(2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135711088
(2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135711096
2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135622445
2-[(4-nonoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574506
2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576004
(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 136829509
(2E)-5-methyl-2-[(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135925722
(2Z,5S)-5-methyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135852057

Frequently Asked Questions

What is the IUPAC name of (2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135628343) is (2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCCCCCCOc1ccc(/C=N/N=C2\NC(=O)C(C)S2)cc1.
What is the InChIKey of (2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is MZRAHDHKAQEWML-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-3-4-5-6-7-8-13-24-17-11-9-16(10-12-17)14-20-22-19-21-18(23)15(2)25-19/h9-12,14-15H,3-8,13H2,1-2H3,(H,21,22,23)/b20-14+.
What are the key properties of (2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 361.51 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135628343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).