2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide

C26H21ClN2O4S2 — CID 126171215

IUPAC2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4Cl)c3)C2=O)c1
InChIInChI=1S/C26H21ClN2O4S2/c1-34-21-10-5-8-19(14-21)28-24(30)15-29-25(31)23(35-26(29)32)13-17-6-4-9-20(12-17)33-16-18-7-2-3-11-22(18)27/h2-14H,15-16H2,1H3,(H,28,30)/b23-13+
InChIKeyPYVLOUQNMQIWJT-YDZHTSKRSA-N
MW525.05 g/mol
LogP6.32
Rot. Bonds8

About 2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 126171215) has the molecular formula C26H21ClN2O4S2 and a molecular weight of 525.05 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID126171215
Molecular FormulaC26H21ClN2O4S2
Molecular Weight525.05 g/mol
Exact Mass524.06
IUPAC Name2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4Cl)c3)C2=O)c1
InChIInChI=1S/C26H21ClN2O4S2/c1-34-21-10-5-8-19(14-21)28-24(30)15-29-25(31)23(35-26(29)32)13-17-6-4-9-20(12-17)33-16-18-7-2-3-11-22(18)27/h2-14H,15-16H2,1H3,(H,28,30)/b23-13+
InChIKeyPYVLOUQNMQIWJT-YDZHTSKRSA-N
XLogP6.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylsulfanylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126174417
2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 126162593
2-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 126166774
N-(2-bromophenyl)-2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126348856
2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2250306
2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 126182500
2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 126173415
N-(3-methylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126173928
N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126359385
2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 126171557
N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126176651
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126274947

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 126171215) is 2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4Cl)c3)C2=O)c1.
What is the InChIKey of 2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is PYVLOUQNMQIWJT-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H21ClN2O4S2/c1-34-21-10-5-8-19(14-21)28-24(30)15-29-25(31)23(35-26(29)32)13-17-6-4-9-20(12-17)33-16-18-7-2-3-11-22(18)27/h2-14H,15-16H2,1H3,(H,28,30)/b23-13+.
What are the key properties of 2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 525.05 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 126171215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).