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

C20H19BrN2O5S — CID 53000135

IUPACN-[(3-bromophenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
SMILESCOc1ccc(C2=C(C)C(=O)N(CC(=O)NCc3cccc(Br)c3)S2(=O)=O)cc1
InChIInChI=1S/C20H19BrN2O5S/c1-13-19(15-6-8-17(28-2)9-7-15)29(26,27)23(20(13)25)12-18(24)22-11-14-4-3-5-16(21)10-14/h3-10H,11-12H2,1-2H3,(H,22,24)
InChIKeyXESYVGGBEGZUEV-UHFFFAOYSA-N
MW479.35 g/mol
LogP2.68
Rot. Bonds6

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

N-[(3-bromophenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide (PubChem CID 53000135) has the molecular formula C20H19BrN2O5S and a molecular weight of 479.35 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
PubChem CID53000135
Molecular FormulaC20H19BrN2O5S
Molecular Weight479.35 g/mol
Exact Mass478.02
IUPAC NameN-[(3-bromophenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
SMILESCOc1ccc(C2=C(C)C(=O)N(CC(=O)NCc3cccc(Br)c3)S2(=O)=O)cc1
InChIInChI=1S/C20H19BrN2O5S/c1-13-19(15-6-8-17(28-2)9-7-15)29(26,27)23(20(13)25)12-18(24)22-11-14-4-3-5-16(21)10-14/h3-10H,11-12H2,1-2H3,(H,22,24)
InChIKeyXESYVGGBEGZUEV-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000141
N-[(3-bromophenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 55577664
N-[(3-bromophenyl)methyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 51369857
N-[(3-bromophenyl)methyl]-2-(5-methoxyindol-1-yl)acetamide
CID 55718467
N-[(3-bromophenyl)methyl]-2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 55576899
N-[(3-bromophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 4615733
N-(2,4-dimethoxyphenyl)-2-[5-(4-ethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000195
N-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000257
N-[4-(diethylamino)-2-methylphenyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000124
methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
CID 115174358
N-[(3-bromophenyl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46857012
1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108898814

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide (CID 53000135) is N-[(3-bromophenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide is COc1ccc(C2=C(C)C(=O)N(CC(=O)NCc3cccc(Br)c3)S2(=O)=O)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide?
The InChIKey is XESYVGGBEGZUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5S/c1-13-19(15-6-8-17(28-2)9-7-15)29(26,27)23(20(13)25)12-18(24)22-11-14-4-3-5-16(21)10-14/h3-10H,11-12H2,1-2H3,(H,22,24).
What are the key properties of N-[(3-bromophenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide?
N-[(3-bromophenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide has a molecular weight of 479.35 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide is sourced from PubChem (CID 53000135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).