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

C20H16FN3S — CID 121349955

IUPAC6-[2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole
SMILESCc1ccc(F)cc1-c1nc2n(c1-c1ccc3ncsc3c1)CCC2
InChIInChI=1S/C20H16FN3S/c1-12-4-6-14(21)10-15(12)19-20(24-8-2-3-18(24)23-19)13-5-7-16-17(9-13)25-11-22-16/h4-7,9-11H,2-3,8H2,1H3
InChIKeyJTKKIBVNKYGFBC-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.22
Rot. Bonds2

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

6-[2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole (PubChem CID 121349955) has the molecular formula C20H16FN3S and a molecular weight of 349.43 g/mol. Its IUPAC name is 6-[2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole
PubChem CID121349955
Molecular FormulaC20H16FN3S
Molecular Weight349.43 g/mol
Exact Mass349.10
IUPAC Name6-[2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole
SMILESCc1ccc(F)cc1-c1nc2n(c1-c1ccc3ncsc3c1)CCC2
InChIInChI=1S/C20H16FN3S/c1-12-4-6-14(21)10-15(12)19-20(24-8-2-3-18(24)23-19)13-5-7-16-17(9-13)25-11-22-16/h4-7,9-11H,2-3,8H2,1H3
InChIKeyJTKKIBVNKYGFBC-UHFFFAOYSA-N
XLogP5.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole?
The IUPAC name of 6-[2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole (CID 121349955) is 6-[2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole is Cc1ccc(F)cc1-c1nc2n(c1-c1ccc3ncsc3c1)CCC2.
What is the InChIKey of 6-[2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole?
The InChIKey is JTKKIBVNKYGFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3S/c1-12-4-6-14(21)10-15(12)19-20(24-8-2-3-18(24)23-19)13-5-7-16-17(9-13)25-11-22-16/h4-7,9-11H,2-3,8H2,1H3.
What are the key properties of 6-[2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole?
6-[2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole has a molecular weight of 349.43 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 121349955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).