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

C21H22ClN3O2S — CID 135712101

IUPAC(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCCCCOc1ccccc1/C=N/N=C1\NC(=O)C(Cc2cccc(Cl)c2)S1
InChIInChI=1S/C21H22ClN3O2S/c1-2-3-11-27-18-10-5-4-8-16(18)14-23-25-21-24-20(26)19(28-21)13-15-7-6-9-17(22)12-15/h4-10,12,14,19H,2-3,11,13H2,1H3,(H,24,25,26)/b23-14+
InChIKeyPCQALNLKPRJJCC-OEAKJJBVSA-N
MW415.95 g/mol
LogP4.68
Rot. Bonds8

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

(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135712101) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID135712101
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCCCCOc1ccccc1/C=N/N=C1\NC(=O)C(Cc2cccc(Cl)c2)S1
InChIInChI=1S/C21H22ClN3O2S/c1-2-3-11-27-18-10-5-4-8-16(18)14-23-25-21-24-20(26)19(28-21)13-15-7-6-9-17(22)12-15/h4-10,12,14,19H,2-3,11,13H2,1H3,(H,24,25,26)/b23-14+
InChIKeyPCQALNLKPRJJCC-OEAKJJBVSA-N
XLogP4.68
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.68
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

(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135711984
(2E)-2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135723493
2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135453626
(2Z)-2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-ethylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135681471
2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135927021
(2Z)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135473262
5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135464733
(2E,5R)-5-[(4-ethoxyphenyl)methyl]-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135726136
(2Z,5S)-5-benzyl-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135885577
(2Z)-5-benzyl-2-[(E)-(3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135909626
(2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135712195
5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137221785

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one (CID 135712101) is (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one is CCCCOc1ccccc1/C=N/N=C1\NC(=O)C(Cc2cccc(Cl)c2)S1.
What is the InChIKey of (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is PCQALNLKPRJJCC-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-2-3-11-27-18-10-5-4-8-16(18)14-23-25-21-24-20(26)19(28-21)13-15-7-6-9-17(22)12-15/h4-10,12,14,19H,2-3,11,13H2,1H3,(H,24,25,26)/b23-14+.
What are the key properties of (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one?
(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 415.95 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135712101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).