2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

C21H19BrN2O5S — CID 1229222

IUPAC2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(Br)cc(C=C2SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OC
InChIInChI=1S/C21H19BrN2O5S/c1-12-4-6-15(7-5-12)23-18(25)11-24-20(26)17(30-21(24)27)9-13-8-14(22)10-16(28-2)19(13)29-3/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyDHOKDJZOSHMUSZ-UHFFFAOYSA-N
MW491.36 g/mol
LogP4.45
Rot. Bonds6

About 2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 1229222) has the molecular formula C21H19BrN2O5S and a molecular weight of 491.36 g/mol. Its IUPAC name is 2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID1229222
Molecular FormulaC21H19BrN2O5S
Molecular Weight491.36 g/mol
Exact Mass490.02
IUPAC Name2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(Br)cc(C=C2SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OC
InChIInChI=1S/C21H19BrN2O5S/c1-12-4-6-15(7-5-12)23-18(25)11-24-20(26)17(30-21(24)27)9-13-8-14(22)10-16(28-2)19(13)29-3/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyDHOKDJZOSHMUSZ-UHFFFAOYSA-N
XLogP4.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 54.45
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

methyl 2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2930361
2-[5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 5193181
2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2908814
2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1229226
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1333494
2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 21215561
2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126158542
2-[(5Z)-5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126262508
2-[(5Z)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126267748
2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 126160396
ethyl 2-[5-bromo-2-methoxy-4-[[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 3875033
propan-2-yl 2-[(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126094624

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 1229222) is 2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is COc1cc(Br)cc(C=C2SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OC.
What is the InChIKey of 2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is DHOKDJZOSHMUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O5S/c1-12-4-6-15(7-5-12)23-18(25)11-24-20(26)17(30-21(24)27)9-13-8-14(22)10-16(28-2)19(13)29-3/h4-10H,11H2,1-3H3,(H,23,25).
What are the key properties of 2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 491.36 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 1229222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).