2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone

C46H46N6O2S2 — CID 167710337

IUPAC2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone
SMILESCNC1CC(CC(=O)c2ccc3c(c2)sc2nc(-c4cccc(C)c4)cn23)C1.CNC1CC(CC(=O)c2ccc3c(c2)sc2nc(-c4cccc(C)c4)cn23)C1
InChIInChI=1S/2C23H23N3OS/c2*1-14-4-3-5-16(8-14)19-13-26-20-7-6-17(12-22(20)28-23(26)25-19)21(27)11-15-9-18(10-15)24-2/h2*3-8,12-13,15,18,24H,9-11H2,1-2H3
InChIKeyZSSOWSFWRZQWFN-UHFFFAOYSA-N
MW779.05 g/mol
LogP10.19
Rot. Bonds10

About 2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone

2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone (PubChem CID 167710337) has the molecular formula C46H46N6O2S2 and a molecular weight of 779.05 g/mol. Its IUPAC name is 2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone.

Molecular Properties

Compound Name2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone
PubChem CID167710337
Molecular FormulaC46H46N6O2S2
Molecular Weight779.05 g/mol
Exact Mass778.31
IUPAC Name2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone
SMILESCNC1CC(CC(=O)c2ccc3c(c2)sc2nc(-c4cccc(C)c4)cn23)C1.CNC1CC(CC(=O)c2ccc3c(c2)sc2nc(-c4cccc(C)c4)cn23)C1
InChIInChI=1S/2C23H23N3OS/c2*1-14-4-3-5-16(8-14)19-13-26-20-7-6-17(12-22(20)28-23(26)25-19)21(27)11-15-9-18(10-15)24-2/h2*3-8,12-13,15,18,24H,9-11H2,1-2H3
InChIKeyZSSOWSFWRZQWFN-UHFFFAOYSA-N
XLogP10.19
TPSA92.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.05
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone?
The IUPAC name of 2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone (CID 167710337) is 2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone.
What is the SMILES notation for 2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone?
The canonical SMILES for 2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone is CNC1CC(CC(=O)c2ccc3c(c2)sc2nc(-c4cccc(C)c4)cn23)C1.CNC1CC(CC(=O)c2ccc3c(c2)sc2nc(-c4cccc(C)c4)cn23)C1.
What is the InChIKey of 2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone?
The InChIKey is ZSSOWSFWRZQWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23N3OS/c2*1-14-4-3-5-16(8-14)19-13-26-20-7-6-17(12-22(20)28-23(26)25-19)21(27)11-15-9-18(10-15)24-2/h2*3-8,12-13,15,18,24H,9-11H2,1-2H3.
What are the key properties of 2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone?
2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone has a molecular weight of 779.05 g/mol, XLogP of 10.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone is sourced from PubChem (CID 167710337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).