2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide

C23H20BrN3O2S — CID 4847324

IUPAC2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide
SMILESCOc1cccc(N(CC(=O)Nc2ccc(Br)c(C)c2)c2nc3ccccc3s2)c1
InChIInChI=1S/C23H20BrN3O2S/c1-15-12-16(10-11-19(15)24)25-22(28)14-27(17-6-5-7-18(13-17)29-2)23-26-20-8-3-4-9-21(20)30-23/h3-13H,14H2,1-2H3,(H,25,28)
InChIKeyYOCZYWNQTTZQPZ-UHFFFAOYSA-N
MW482.40 g/mol
LogP6.15
Rot. Bonds6

About 2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide

2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide (PubChem CID 4847324) has the molecular formula C23H20BrN3O2S and a molecular weight of 482.40 g/mol. Its IUPAC name is 2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide
PubChem CID4847324
Molecular FormulaC23H20BrN3O2S
Molecular Weight482.40 g/mol
Exact Mass481.05
IUPAC Name2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide
SMILESCOc1cccc(N(CC(=O)Nc2ccc(Br)c(C)c2)c2nc3ccccc3s2)c1
InChIInChI=1S/C23H20BrN3O2S/c1-15-12-16(10-11-19(15)24)25-22(28)14-27(17-6-5-7-18(13-17)29-2)23-26-20-8-3-4-9-21(20)30-23/h3-13H,14H2,1-2H3,(H,25,28)
InChIKeyYOCZYWNQTTZQPZ-UHFFFAOYSA-N
XLogP6.15
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 78818021
2-(N-acetyl-3-methoxyanilino)-N-(3-bromo-4-methylphenyl)acetamide
CID 113173420
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
N-(4-bromo-3-methylphenyl)-4-(3-methoxyphenyl)-4-oxobutanamide
CID 110426251
N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide
CID 46364016
N-(4-acetamidophenyl)-2-[1,3-benzothiazol-2-yl(methyl)amino]acetamide
CID 90605410
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-(3-methoxyphenyl)acetamide
CID 2550239
2-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 9198492
N-(3,4-dimethylphenyl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 1098104
2-(4-bromo-3-methylanilino)-N-(4-methoxyphenyl)acetamide
CID 9099464
N-(4-bromo-3-methylphenyl)-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 2438529
N-(4-bromo-3-methylphenyl)-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 121088720

Frequently Asked Questions

What is the IUPAC name of 2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide?
The IUPAC name of 2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide (CID 4847324) is 2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide.
What is the SMILES notation for 2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide?
The canonical SMILES for 2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide is COc1cccc(N(CC(=O)Nc2ccc(Br)c(C)c2)c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide?
The InChIKey is YOCZYWNQTTZQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2S/c1-15-12-16(10-11-19(15)24)25-22(28)14-27(17-6-5-7-18(13-17)29-2)23-26-20-8-3-4-9-21(20)30-23/h3-13H,14H2,1-2H3,(H,25,28).
What are the key properties of 2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide?
2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide has a molecular weight of 482.40 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide is sourced from PubChem (CID 4847324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).