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

C19H13F2N3S — CID 121349976

IUPAC6-[2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole
SMILESFc1cccc(F)c1-c1nc2n(c1-c1ccc3ncsc3c1)CCC2
InChIInChI=1S/C19H13F2N3S/c20-12-3-1-4-13(21)17(12)18-19(24-8-2-5-16(24)23-18)11-6-7-14-15(9-11)25-10-22-14/h1,3-4,6-7,9-10H,2,5,8H2
InChIKeyRKPCUEQEAYCEBK-UHFFFAOYSA-N
MW353.40 g/mol
LogP5.05
Rot. Bonds2

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

6-[2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole (PubChem CID 121349976) has the molecular formula C19H13F2N3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 6-[2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole
PubChem CID121349976
Molecular FormulaC19H13F2N3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name6-[2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole
SMILESFc1cccc(F)c1-c1nc2n(c1-c1ccc3ncsc3c1)CCC2
InChIInChI=1S/C19H13F2N3S/c20-12-3-1-4-13(21)17(12)18-19(24-8-2-5-16(24)23-18)11-6-7-14-15(9-11)25-10-22-14/h1,3-4,6-7,9-10H,2,5,8H2
InChIKeyRKPCUEQEAYCEBK-UHFFFAOYSA-N
XLogP5.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole?
The IUPAC name of 6-[2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole (CID 121349976) is 6-[2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole is Fc1cccc(F)c1-c1nc2n(c1-c1ccc3ncsc3c1)CCC2.
What is the InChIKey of 6-[2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole?
The InChIKey is RKPCUEQEAYCEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3S/c20-12-3-1-4-13(21)17(12)18-19(24-8-2-5-16(24)23-18)11-6-7-14-15(9-11)25-10-22-14/h1,3-4,6-7,9-10H,2,5,8H2.
What are the key properties of 6-[2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole?
6-[2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole has a molecular weight of 353.40 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 121349976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).