2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide

C21H18BrClN2O4S2 — CID 126260001

IUPAC2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCCOc1cc(/C=C2\SC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C21H18BrClN2O4S2/c1-3-28-16-8-12(9-17-20(27)25-21(30)31-17)7-13(22)19(16)29-10-18(26)24-15-6-4-5-14(23)11(15)2/h4-9H,3,10H2,1-2H3,(H,24,26)(H,25,27,30)/b17-9-
InChIKeyVNEXJJCWKWHTNX-MFOYZWKCSA-N
MW541.88 g/mol
LogP5.32
Rot. Bonds7

About 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide

2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide (PubChem CID 126260001) has the molecular formula C21H18BrClN2O4S2 and a molecular weight of 541.88 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide
PubChem CID126260001
Molecular FormulaC21H18BrClN2O4S2
Molecular Weight541.88 g/mol
Exact Mass539.96
IUPAC Name2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCCOc1cc(/C=C2\SC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C21H18BrClN2O4S2/c1-3-28-16-8-12(9-17-20(27)25-21(30)31-17)7-13(22)19(16)29-10-18(26)24-15-6-4-5-14(23)11(15)2/h4-9H,3,10H2,1-2H3,(H,24,26)(H,25,27,30)/b17-9-
InChIKeyVNEXJJCWKWHTNX-MFOYZWKCSA-N
XLogP5.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.88
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide with MolForge

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Related Compounds

2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide
CID 126229724
5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3451275
2-[2-bromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126265485
[2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 2885740
(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201231
(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2169991
2-[2-bromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126385717
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-(2-chlorophenyl)acetamide
CID 1284879
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2165272
N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126156617
2-[(5E)-5-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126244724
2-[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3,4-dichlorophenyl)acetamide
CID 137144886

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide (CID 126260001) is 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide is CCOc1cc(/C=C2\SC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide?
The InChIKey is VNEXJJCWKWHTNX-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H18BrClN2O4S2/c1-3-28-16-8-12(9-17-20(27)25-21(30)31-17)7-13(22)19(16)29-10-18(26)24-15-6-4-5-14(23)11(15)2/h4-9H,3,10H2,1-2H3,(H,24,26)(H,25,27,30)/b17-9-.
What are the key properties of 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide?
2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide has a molecular weight of 541.88 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 126260001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).