N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide

C18H15Cl2N3O2S — CID 78830046

IUPACN-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide
SMILESO=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NCCc1nc2ccccc2s1
InChIInChI=1S/C18H15Cl2N3O2S/c19-12-6-5-11(9-13(12)20)18(25)22-10-16(24)21-8-7-17-23-14-3-1-2-4-15(14)26-17/h1-6,9H,7-8,10H2,(H,21,24)(H,22,25)
InChIKeyIMXPUAOGJJESPA-UHFFFAOYSA-N
MW408.31 g/mol
LogP3.69
Rot. Bonds6

About N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide

N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide (PubChem CID 78830046) has the molecular formula C18H15Cl2N3O2S and a molecular weight of 408.31 g/mol. Its IUPAC name is N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide
PubChem CID78830046
Molecular FormulaC18H15Cl2N3O2S
Molecular Weight408.31 g/mol
Exact Mass407.03
IUPAC NameN-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide
SMILESO=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NCCc1nc2ccccc2s1
InChIInChI=1S/C18H15Cl2N3O2S/c19-12-6-5-11(9-13(12)20)18(25)22-10-16(24)21-8-7-17-23-14-3-1-2-4-15(14)26-17/h1-6,9H,7-8,10H2,(H,21,24)(H,22,25)
InChIKeyIMXPUAOGJJESPA-UHFFFAOYSA-N
XLogP3.69
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,6-dichlorophenyl)acetamide
CID 9464682
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46823942
3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide
CID 46823827
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
CID 51207900
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 51207889
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide
CID 46823819
N-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
CID 55492058
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide
CID 78810749
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 18198533
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 86912815
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]propanamide
CID 24542870

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide (CID 78830046) is N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide is O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NCCc1nc2ccccc2s1.
What is the InChIKey of N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide?
The InChIKey is IMXPUAOGJJESPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2S/c19-12-6-5-11(9-13(12)20)18(25)22-10-16(24)21-8-7-17-23-14-3-1-2-4-15(14)26-17/h1-6,9H,7-8,10H2,(H,21,24)(H,22,25).
What are the key properties of N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide?
N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide has a molecular weight of 408.31 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 78830046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).