N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide

C19H17Cl3N2O2S — CID 17110805

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
SMILESCc1cc(C)c2nc(NC(=O)COc3c(Cl)c(C)c(Cl)c(C)c3Cl)sc2c1
InChIInChI=1S/C19H17Cl3N2O2S/c1-8-5-9(2)17-12(6-8)27-19(24-17)23-13(25)7-26-18-15(21)10(3)14(20)11(4)16(18)22/h5-6H,7H2,1-4H3,(H,23,24,25)
InChIKeyAEBWETPIASPXRU-UHFFFAOYSA-N
MW443.78 g/mol
LogP6.51
Rot. Bonds4

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (PubChem CID 17110805) has the molecular formula C19H17Cl3N2O2S and a molecular weight of 443.78 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
PubChem CID17110805
Molecular FormulaC19H17Cl3N2O2S
Molecular Weight443.78 g/mol
Exact Mass442.01
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
SMILESCc1cc(C)c2nc(NC(=O)COc3c(Cl)c(C)c(Cl)c(C)c3Cl)sc2c1
InChIInChI=1S/C19H17Cl3N2O2S/c1-8-5-9(2)17-12(6-8)27-19(24-17)23-13(25)7-26-18-15(21)10(3)14(20)11(4)16(18)22/h5-6H,7H2,1-4H3,(H,23,24,25)
InChIKeyAEBWETPIASPXRU-UHFFFAOYSA-N
XLogP6.51
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.78
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 19214317
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,2-dimethylpropanoate
CID 23790582
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-(4-propylphenoxy)acetamide
CID 19214311
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 7926935
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 35591150
methyl N-[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 47299822
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 60546354
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7542246
2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 19214321
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 7567738
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7540712

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (CID 17110805) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is Cc1cc(C)c2nc(NC(=O)COc3c(Cl)c(C)c(Cl)c(C)c3Cl)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The InChIKey is AEBWETPIASPXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2O2S/c1-8-5-9(2)17-12(6-8)27-19(24-17)23-13(25)7-26-18-15(21)10(3)14(20)11(4)16(18)22/h5-6H,7H2,1-4H3,(H,23,24,25).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide has a molecular weight of 443.78 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 17110805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).