N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide

C18H16Cl2N2O2S — CID 17487018

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N2O2S/c1-11(18-21-14-5-3-4-6-16(14)25-18)22(2)17(23)10-24-15-8-7-12(19)9-13(15)20/h3-9,11H,10H2,1-2H3
InChIKeyIVYURVWMAUFXSE-UHFFFAOYSA-N
MW395.31 g/mol
LogP5.20
Rot. Bonds5

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide (PubChem CID 17487018) has the molecular formula C18H16Cl2N2O2S and a molecular weight of 395.31 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
PubChem CID17487018
Molecular FormulaC18H16Cl2N2O2S
Molecular Weight395.31 g/mol
Exact Mass394.03
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N2O2S/c1-11(18-21-14-5-3-4-6-16(14)25-18)22(2)17(23)10-24-15-8-7-12(19)9-13(15)20/h3-9,11H,10H2,1-2H3
InChIKeyIVYURVWMAUFXSE-UHFFFAOYSA-N
XLogP5.20
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.31
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-chloro-5-methylphenoxy)-N-methylacetamide
CID 9406553
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-chloro-5-methylphenoxy)-N-methylacetamide
CID 9406552
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 40918671
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-propoxyphenoxy)acetamide
CID 9468803
2-(2-acetamidophenoxy)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 9416452
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide
CID 9468770
N-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide;hydrochloride
CID 44922659
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide
CID 9415698
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 8636536
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16563872
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-methylacetamide
CID 8636530

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide (CID 17487018) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide is CC(c1nc2ccccc2s1)N(C)C(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide?
The InChIKey is IVYURVWMAUFXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2S/c1-11(18-21-14-5-3-4-6-16(14)25-18)22(2)17(23)10-24-15-8-7-12(19)9-13(15)20/h3-9,11H,10H2,1-2H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide has a molecular weight of 395.31 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide is sourced from PubChem (CID 17487018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).