N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide

C20H18BrN3O3S2 — CID 126348175

IUPACN-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide
SMILESCc1cc(Br)c(NC(=O)COc2ccc(/C=N/N3C(=O)CSC3=S)cc2)cc1C
InChIInChI=1S/C20H18BrN3O3S2/c1-12-7-16(21)17(8-13(12)2)23-18(25)10-27-15-5-3-14(4-6-15)9-22-24-19(26)11-29-20(24)28/h3-9H,10-11H2,1-2H3,(H,23,25)/b22-9+
InChIKeyBRCHDHOUZATQLP-LSFURLLWSA-N
MW492.42 g/mol
LogP4.28
Rot. Bonds6

About N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide

N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide (PubChem CID 126348175) has the molecular formula C20H18BrN3O3S2 and a molecular weight of 492.42 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide
PubChem CID126348175
Molecular FormulaC20H18BrN3O3S2
Molecular Weight492.42 g/mol
Exact Mass491.00
IUPAC NameN-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide
SMILESCc1cc(Br)c(NC(=O)COc2ccc(/C=N/N3C(=O)CSC3=S)cc2)cc1C
InChIInChI=1S/C20H18BrN3O3S2/c1-12-7-16(21)17(8-13(12)2)23-18(25)10-27-15-5-3-14(4-6-15)9-22-24-19(26)11-29-20(24)28/h3-9H,10-11H2,1-2H3,(H,23,25)/b22-9+
InChIKeyBRCHDHOUZATQLP-LSFURLLWSA-N
XLogP4.28
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4526574
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 126347526
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 126353296
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126335469
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126335540
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126212041
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 124663532
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 124666179
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[[3-(naphthalen-2-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 3440271
2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126188383
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 124664279
2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
CID 126355462

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide?
The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide (CID 126348175) is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide.
What is the SMILES notation for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide?
The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide is Cc1cc(Br)c(NC(=O)COc2ccc(/C=N/N3C(=O)CSC3=S)cc2)cc1C.
What is the InChIKey of N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide?
The InChIKey is BRCHDHOUZATQLP-LSFURLLWSA-N. The full InChI is InChI=1S/C20H18BrN3O3S2/c1-12-7-16(21)17(8-13(12)2)23-18(25)10-27-15-5-3-14(4-6-15)9-22-24-19(26)11-29-20(24)28/h3-9H,10-11H2,1-2H3,(H,23,25)/b22-9+.
What are the key properties of N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide?
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide has a molecular weight of 492.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 126348175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).