2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C21H21N3O3S — CID 9485083

IUPAC2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCCc1ccc(/N=C2\S/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)N2C)cc1
InChIInChI=1S/C21H21N3O3S/c1-3-14-4-8-16(9-5-14)23-21-24(2)20(26)18(28-21)12-15-6-10-17(11-7-15)27-13-19(22)25/h4-12H,3,13H2,1-2H3,(H2,22,25)/b18-12+,23-21-
InChIKeyCZWQOMFEPSDJJF-HPJGCCTDSA-N
MW395.48 g/mol
LogP3.35
Rot. Bonds6

About 2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 9485083) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
PubChem CID9485083
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCCc1ccc(/N=C2\S/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)N2C)cc1
InChIInChI=1S/C21H21N3O3S/c1-3-14-4-8-16(9-5-14)23-21-24(2)20(26)18(28-21)12-15-6-10-17(11-7-15)27-13-19(22)25/h4-12H,3,13H2,1-2H3,(H2,22,25)/b18-12+,23-21-
InChIKeyCZWQOMFEPSDJJF-HPJGCCTDSA-N
XLogP3.35
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 9485082
2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4035970
(5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485127
2-(4-ethylphenyl)imino-3-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4308575
2-(4-ethylphenyl)imino-3-methyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 5178572
4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208090
4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654025
ethyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208771
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485813
(5Z)-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 155552606
methyl 4-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6210406
4-[[5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772148

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 9485083) is 2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCc1ccc(/N=C2\S/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)N2C)cc1.
What is the InChIKey of 2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is CZWQOMFEPSDJJF-HPJGCCTDSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-3-14-4-8-16(9-5-14)23-21-24(2)20(26)18(28-21)12-15-6-10-17(11-7-15)27-13-19(22)25/h4-12H,3,13H2,1-2H3,(H2,22,25)/b18-12+,23-21-.
What are the key properties of 2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 395.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 9485083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).