6-[2-(2,4-difluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole

C20H15F2N3S — CID 121350079

IUPAC6-[2-(2,4-difluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole
SMILESCc1cc(-c2nc3n(c2-c2ccc4ncsc4c2)CCC3)c(F)cc1F
InChIInChI=1S/C20H15F2N3S/c1-11-7-13(15(22)9-14(11)21)19-20(25-6-2-3-18(25)24-19)12-4-5-16-17(8-12)26-10-23-16/h4-5,7-10H,2-3,6H2,1H3
InChIKeyZQBPSWIYLFNEGZ-UHFFFAOYSA-N
MW367.42 g/mol
LogP5.36
Rot. Bonds2

About 6-[2-(2,4-difluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole

6-[2-(2,4-difluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole (PubChem CID 121350079) has the molecular formula C20H15F2N3S and a molecular weight of 367.42 g/mol. Its IUPAC name is 6-[2-(2,4-difluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[2-(2,4-difluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole
PubChem CID121350079
Molecular FormulaC20H15F2N3S
Molecular Weight367.42 g/mol
Exact Mass367.10
IUPAC Name6-[2-(2,4-difluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole
SMILESCc1cc(-c2nc3n(c2-c2ccc4ncsc4c2)CCC3)c(F)cc1F
InChIInChI=1S/C20H15F2N3S/c1-11-7-13(15(22)9-14(11)21)19-20(25-6-2-3-18(25)24-19)12-4-5-16-17(8-12)26-10-23-16/h4-5,7-10H,2-3,6H2,1H3
InChIKeyZQBPSWIYLFNEGZ-UHFFFAOYSA-N
XLogP5.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-difluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole?
The IUPAC name of 6-[2-(2,4-difluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole (CID 121350079) is 6-[2-(2,4-difluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[2-(2,4-difluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[2-(2,4-difluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole is Cc1cc(-c2nc3n(c2-c2ccc4ncsc4c2)CCC3)c(F)cc1F.
What is the InChIKey of 6-[2-(2,4-difluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole?
The InChIKey is ZQBPSWIYLFNEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3S/c1-11-7-13(15(22)9-14(11)21)19-20(25-6-2-3-18(25)24-19)12-4-5-16-17(8-12)26-10-23-16/h4-5,7-10H,2-3,6H2,1H3.
What are the key properties of 6-[2-(2,4-difluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole?
6-[2-(2,4-difluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole has a molecular weight of 367.42 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-difluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 121350079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).