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

C19H12F3N3S — CID 121350093

IUPAC6-[2-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole
SMILESFc1ccc(F)c(-c2nc3n(c2-c2ccc4ncsc4c2)CCC3)c1F
InChIInChI=1S/C19H12F3N3S/c20-11-4-5-12(21)17(22)16(11)18-19(25-7-1-2-15(25)24-18)10-3-6-13-14(8-10)26-9-23-13/h3-6,8-9H,1-2,7H2
InChIKeyBJLWMAHYEZQKCN-UHFFFAOYSA-N
MW371.39 g/mol
LogP5.19
Rot. Bonds2

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

6-[2-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole (PubChem CID 121350093) has the molecular formula C19H12F3N3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 6-[2-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[2-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole
PubChem CID121350093
Molecular FormulaC19H12F3N3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name6-[2-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole
SMILESFc1ccc(F)c(-c2nc3n(c2-c2ccc4ncsc4c2)CCC3)c1F
InChIInChI=1S/C19H12F3N3S/c20-11-4-5-12(21)17(22)16(11)18-19(25-7-1-2-15(25)24-18)10-3-6-13-14(8-10)26-9-23-13/h3-6,8-9H,1-2,7H2
InChIKeyBJLWMAHYEZQKCN-UHFFFAOYSA-N
XLogP5.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.39
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole?
The IUPAC name of 6-[2-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole (CID 121350093) is 6-[2-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[2-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[2-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole is Fc1ccc(F)c(-c2nc3n(c2-c2ccc4ncsc4c2)CCC3)c1F.
What is the InChIKey of 6-[2-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole?
The InChIKey is BJLWMAHYEZQKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3S/c20-11-4-5-12(21)17(22)16(11)18-19(25-7-1-2-15(25)24-18)10-3-6-13-14(8-10)26-9-23-13/h3-6,8-9H,1-2,7H2.
What are the key properties of 6-[2-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole?
6-[2-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole has a molecular weight of 371.39 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 121350093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).