2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide

C28H26N2O5S — CID 3702911

IUPAC2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(C=C2SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C28H26N2O5S/c1-18-8-10-20(11-9-18)16-30-27(32)25(36-28(30)33)15-21-12-13-23(24(14-21)34-3)35-17-26(31)29-22-7-5-4-6-19(22)2/h4-15H,16-17H2,1-3H3,(H,29,31)
InChIKeyDXSDKSJXBVXRCP-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.57
Rot. Bonds8

About 2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide

2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 3702911) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
PubChem CID3702911
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(C=C2SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C28H26N2O5S/c1-18-8-10-20(11-9-18)16-30-27(32)25(36-28(30)33)15-21-12-13-23(24(14-21)34-3)35-17-26(31)29-22-7-5-4-6-19(22)2/h4-15H,16-17H2,1-3H3,(H,29,31)
InChIKeyDXSDKSJXBVXRCP-UHFFFAOYSA-N
XLogP5.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.57
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

2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 124663540
2-[2-methoxy-4-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126367642
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 124663485
2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126166024
N-(4-fluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126168049
N-(2,4-difluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126281948
2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126282219
N-(2,3-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126275487
2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4004984
N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 124663967
N-(2,4-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126185325
2-[2-methoxy-4-[(E)-[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 18773142

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 3702911) is 2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is COc1cc(C=C2SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is DXSDKSJXBVXRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-18-8-10-20(11-9-18)16-30-27(32)25(36-28(30)33)15-21-12-13-23(24(14-21)34-3)35-17-26(31)29-22-7-5-4-6-19(22)2/h4-15H,16-17H2,1-3H3,(H,29,31).
What are the key properties of 2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?
2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 502.59 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 3702911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).