N-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide

C20H19BrN2O5S — CID 53000257

IUPACN-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
SMILESCCC1=C(c2ccc(OC)cc2)S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O
InChIInChI=1S/C20H19BrN2O5S/c1-3-17-19(13-4-10-16(28-2)11-5-13)29(26,27)23(20(17)25)12-18(24)22-15-8-6-14(21)7-9-15/h4-11H,3,12H2,1-2H3,(H,22,24)
InChIKeyNKJWWVKAQGSIFB-UHFFFAOYSA-N
MW479.35 g/mol
LogP3.39
Rot. Bonds6

About N-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide

N-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide (PubChem CID 53000257) has the molecular formula C20H19BrN2O5S and a molecular weight of 479.35 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
PubChem CID53000257
Molecular FormulaC20H19BrN2O5S
Molecular Weight479.35 g/mol
Exact Mass478.02
IUPAC NameN-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
SMILESCCC1=C(c2ccc(OC)cc2)S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O
InChIInChI=1S/C20H19BrN2O5S/c1-3-17-19(13-4-10-16(28-2)11-5-13)29(26,27)23(20(17)25)12-18(24)22-15-8-6-14(21)7-9-15/h4-11H,3,12H2,1-2H3,(H,22,24)
InChIKeyNKJWWVKAQGSIFB-UHFFFAOYSA-N
XLogP3.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000243
2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 93072293
N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000122
N-(4-bromophenyl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7660079
N-[(3-bromophenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000135
N-(2,4-dimethoxyphenyl)-2-[5-(4-ethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000195
N-[4-(diethylamino)-2-methylphenyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000124
N-(4-ethylphenyl)-2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetamide
CID 50790879
N-(4-bromophenyl)-2-[2-(4-methoxyphenoxy)ethylamino]acetamide
CID 109005246
2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 46902961
2-[(5Z)-5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 16632113
N'-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]propanediamide
CID 108947082

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide (CID 53000257) is N-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide is CCC1=C(c2ccc(OC)cc2)S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O.
What is the InChIKey of N-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide?
The InChIKey is NKJWWVKAQGSIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5S/c1-3-17-19(13-4-10-16(28-2)11-5-13)29(26,27)23(20(17)25)12-18(24)22-15-8-6-14(21)7-9-15/h4-11H,3,12H2,1-2H3,(H,22,24).
What are the key properties of N-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide?
N-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide has a molecular weight of 479.35 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide is sourced from PubChem (CID 53000257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).