2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone

C22H18N2O2S — CID 110825743

IUPAC2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CNc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C22H18N2O2S/c1-26-18-11-9-15(10-12-18)20(25)14-23-17-6-4-5-16(13-17)22-24-19-7-2-3-8-21(19)27-22/h2-13,23H,14H2,1H3
InChIKeyFHXZVZKYKWRNSA-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.27
Rot. Bonds6

About 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone

2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone (PubChem CID 110825743) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone
PubChem CID110825743
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CNc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C22H18N2O2S/c1-26-18-11-9-15(10-12-18)20(25)14-23-17-6-4-5-16(13-17)22-24-19-7-2-3-8-21(19)27-22/h2-13,23H,14H2,1H3
InChIKeyFHXZVZKYKWRNSA-UHFFFAOYSA-N
XLogP5.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
CID 110830164
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide
CID 3311571
2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110827659
2-(3-methoxyanilino)-1-(4-methoxyphenyl)ethanone
CID 1133350
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 1339505
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 3953542
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930
2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone
CID 148599275
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829484
3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168597036

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone (CID 110825743) is 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CNc2cccc(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone?
The InChIKey is FHXZVZKYKWRNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-26-18-11-9-15(10-12-18)20(25)14-23-17-6-4-5-16(13-17)22-24-19-7-2-3-8-21(19)27-22/h2-13,23H,14H2,1H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone?
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone has a molecular weight of 374.47 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 110825743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).