2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide

C23H26N4O3S — CID 135500775

IUPAC2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
SMILESCCCCOc1ccccc1/C=N/N=C1\NC(=O)C(CC(=O)Nc2ccc(C)cc2)S1
InChIInChI=1S/C23H26N4O3S/c1-3-4-13-30-19-8-6-5-7-17(19)15-24-27-23-26-22(29)20(31-23)14-21(28)25-18-11-9-16(2)10-12-18/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,25,28)(H,26,27,29)/b24-15+
InChIKeyRPQLMGQEMOJPLI-BUVRLJJBSA-N
MW438.55 g/mol
LogP4.12
Rot. Bonds9

About 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide

2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide (PubChem CID 135500775) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
PubChem CID135500775
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
SMILESCCCCOc1ccccc1/C=N/N=C1\NC(=O)C(CC(=O)Nc2ccc(C)cc2)S1
InChIInChI=1S/C23H26N4O3S/c1-3-4-13-30-19-8-6-5-7-17(19)15-24-27-23-26-22(29)20(31-23)14-21(28)25-18-11-9-16(2)10-12-18/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,25,28)(H,26,27,29)/b24-15+
InChIKeyRPQLMGQEMOJPLI-BUVRLJJBSA-N
XLogP4.12
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621727
N-(4-ethoxyphenyl)-2-[(2Z)-2-[(E)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135422532
2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135927021
N-(4-chlorophenyl)-2-[(2E,5S)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135852303
2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135500801
N-(4-methylphenyl)-2-[4-oxo-2-[(4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135501579
2-[(2E)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135752308
N-(3-chloro-4-methylphenyl)-2-[(2E)-2-[(E)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135599521
2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid
CID 136802950
[2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 135845569
(2Z)-2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-ethylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135681471
2-[(5R)-2-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135691792

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide (CID 135500775) is 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide is CCCCOc1ccccc1/C=N/N=C1\NC(=O)C(CC(=O)Nc2ccc(C)cc2)S1.
What is the InChIKey of 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is RPQLMGQEMOJPLI-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-3-4-13-30-19-8-6-5-7-17(19)15-24-27-23-26-22(29)20(31-23)14-21(28)25-18-11-9-16(2)10-12-18/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,25,28)(H,26,27,29)/b24-15+.
What are the key properties of 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?
2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 438.55 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 135500775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).