2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide

C18H17BrN2O2S — CID 19214317

IUPAC2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc(OCC(=O)Nc2nc3c(C)cc(C)cc3s2)c(Br)c1
InChIInChI=1S/C18H17BrN2O2S/c1-10-4-5-14(13(19)7-10)23-9-16(22)20-18-21-17-12(3)6-11(2)8-15(17)24-18/h4-8H,9H2,1-3H3,(H,20,21,22)
InChIKeyPJYHKNGJWRRATJ-UHFFFAOYSA-N
MW405.32 g/mol
LogP5.00
Rot. Bonds4

About 2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide

2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 19214317) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID19214317
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc(OCC(=O)Nc2nc3c(C)cc(C)cc3s2)c(Br)c1
InChIInChI=1S/C18H17BrN2O2S/c1-10-4-5-14(13(19)7-10)23-9-16(22)20-18-21-17-12(3)6-11(2)8-15(17)24-18/h4-8H,9H2,1-3H3,(H,20,21,22)
InChIKeyPJYHKNGJWRRATJ-UHFFFAOYSA-N
XLogP5.00
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 19214321
2-(2,4-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836392
2-(4-acetyl-2-methoxyphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 40600944
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 7567738
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17110805
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propylphenoxy)acetamide
CID 19214311
2-(4-bromophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 7926926
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 7926935
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,2-dimethylpropanoate
CID 23790582
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7548274
2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 17177238
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7680644

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide (CID 19214317) is 2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc(OCC(=O)Nc2nc3c(C)cc(C)cc3s2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is PJYHKNGJWRRATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-10-4-5-14(13(19)7-10)23-9-16(22)20-18-21-17-12(3)6-11(2)8-15(17)24-18/h4-8H,9H2,1-3H3,(H,20,21,22).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 405.32 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 19214317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).