2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C22H23N3O3S — CID 8990608

IUPAC2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S/C1=N/c1ccc(C)c(C)c1
InChIInChI=1S/C22H23N3O3S/c1-4-25-21(27)19(12-16-6-9-18(10-7-16)28-13-20(23)26)29-22(25)24-17-8-5-14(2)15(3)11-17/h5-12H,4,13H2,1-3H3,(H2,23,26)/b19-12-,24-22+
InChIKeyVJEFWBHGLWPILC-QLIPUSLZSA-N
MW409.51 g/mol
LogP3.79
Rot. Bonds6

About 2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 8990608) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
PubChem CID8990608
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S/C1=N/c1ccc(C)c(C)c1
InChIInChI=1S/C22H23N3O3S/c1-4-25-21(27)19(12-16-6-9-18(10-7-16)28-13-20(23)26)29-22(25)24-17-8-5-14(2)15(3)11-17/h5-12H,4,13H2,1-3H3,(H2,23,26)/b19-12-,24-22+
InChIKeyVJEFWBHGLWPILC-QLIPUSLZSA-N
XLogP3.79
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.79
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-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 8990610
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 8990602
2-[4-[(E)-[2-(2-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 9486298
(5E)-2-(3,4-dimethylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485177
2-[3-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 9486505
2-[4-[(E)-[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9486699
2-[4-[[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 3386126
(5Z)-3-ethyl-2-(4-hydroxyphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 27436563
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126236270
2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 9485083
(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8990630
methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5170954

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 8990608) is 2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S/C1=N/c1ccc(C)c(C)c1.
What is the InChIKey of 2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is VJEFWBHGLWPILC-QLIPUSLZSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-25-21(27)19(12-16-6-9-18(10-7-16)28-13-20(23)26)29-22(25)24-17-8-5-14(2)15(3)11-17/h5-12H,4,13H2,1-3H3,(H2,23,26)/b19-12-,24-22+.
What are the key properties of 2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 409.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 8990608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).