2-[2-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C27H24ClN3O4S — CID 137129004

IUPAC2-[2-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cccc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H24ClN3O4S/c1-16-10-12-19(13-11-16)29-24(32)15-35-25-18(6-4-9-22(25)34-3)14-23-26(33)31-27(36-23)30-21-8-5-7-20(28)17(21)2/h4-14H,15H2,1-3H3,(H,29,32)(H,30,31,33)/b23-14+
InChIKeyPQIGTBAIPUNIBF-OEAKJJBVSA-N
MW522.03 g/mol
LogP5.87
Rot. Bonds7

About 2-[2-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 137129004) has the molecular formula C27H24ClN3O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is 2-[2-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID137129004
Molecular FormulaC27H24ClN3O4S
Molecular Weight522.03 g/mol
Exact Mass521.12
IUPAC Name2-[2-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cccc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H24ClN3O4S/c1-16-10-12-19(13-11-16)29-24(32)15-35-25-18(6-4-9-22(25)34-3)14-23-26(33)31-27(36-23)30-21-8-5-7-20(28)17(21)2/h4-14H,15H2,1-3H3,(H,29,32)(H,30,31,33)/b23-14+
InChIKeyPQIGTBAIPUNIBF-OEAKJJBVSA-N
XLogP5.87
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.03
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 135521142
2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 137080365
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135761053
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 137022125
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 137064697
2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide
CID 137136645
2-[5-bromo-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 137077363
2-[2-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 137081151
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137059505
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135535310
2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135504855
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137117381

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 137129004) is 2-[2-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cccc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is PQIGTBAIPUNIBF-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H24ClN3O4S/c1-16-10-12-19(13-11-16)29-24(32)15-35-25-18(6-4-9-22(25)34-3)14-23-26(33)31-27(36-23)30-21-8-5-7-20(28)17(21)2/h4-14H,15H2,1-3H3,(H,29,32)(H,30,31,33)/b23-14+.
What are the key properties of 2-[2-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[2-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 522.03 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 137129004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).