1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone

C21H26N2O3S — CID 13335767

IUPAC1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
SMILESCOc1ccc(OCCCN(C)C)c(C2Sc3ccccc3N2C(C)=O)c1
InChIInChI=1S/C21H26N2O3S/c1-15(24)23-18-8-5-6-9-20(18)27-21(23)17-14-16(25-4)10-11-19(17)26-13-7-12-22(2)3/h5-6,8-11,14,21H,7,12-13H2,1-4H3
InChIKeyFXTZEUVNMZAREE-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.18
Rot. Bonds7

About 1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone

1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone (PubChem CID 13335767) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
PubChem CID13335767
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
SMILESCOc1ccc(OCCCN(C)C)c(C2Sc3ccccc3N2C(C)=O)c1
InChIInChI=1S/C21H26N2O3S/c1-15(24)23-18-8-5-6-9-20(18)27-21(23)17-14-16(25-4)10-11-19(17)26-13-7-12-22(2)3/h5-6,8-11,14,21H,7,12-13H2,1-4H3
InChIKeyFXTZEUVNMZAREE-UHFFFAOYSA-N
XLogP4.18
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 13335802
1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 14089108
1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one
CID 144714686
1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 69013065
2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one
CID 54554250
2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 139718977
2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 14099003
2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 14098985
2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid
CID 67919538
[2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 58700770
2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 139718962
2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 14098979

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The IUPAC name of 1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone (CID 13335767) is 1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone is COc1ccc(OCCCN(C)C)c(C2Sc3ccccc3N2C(C)=O)c1.
What is the InChIKey of 1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The InChIKey is FXTZEUVNMZAREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15(24)23-18-8-5-6-9-20(18)27-21(23)17-14-16(25-4)10-11-19(17)26-13-7-12-22(2)3/h5-6,8-11,14,21H,7,12-13H2,1-4H3.
What are the key properties of 1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone has a molecular weight of 386.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone is sourced from PubChem (CID 13335767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).