2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide

C19H14BrFN2S — CID 91680084

IUPAC2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide
SMILESFc1ccc(C[n+]2ccc(-c3nc4ccccc4s3)cc2)cc1.[Br-]
InChIInChI=1S/C19H14FN2S.BrH/c20-16-7-5-14(6-8-16)13-22-11-9-15(10-12-22)19-21-17-3-1-2-4-18(17)23-19;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyODJOFLDXDHCVRB-UHFFFAOYSA-M
MW401.30 g/mol
LogP1.44
Rot. Bonds3

About 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide

2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide (PubChem CID 91680084) has the molecular formula C19H14BrFN2S and a molecular weight of 401.30 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide
PubChem CID91680084
Molecular FormulaC19H14BrFN2S
Molecular Weight401.30 g/mol
Exact Mass400.00
IUPAC Name2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide
SMILESFc1ccc(C[n+]2ccc(-c3nc4ccccc4s3)cc2)cc1.[Br-]
InChIInChI=1S/C19H14FN2S.BrH/c20-16-7-5-14(6-8-16)13-22-11-9-15(10-12-22)19-21-17-3-1-2-4-18(17)23-19;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyODJOFLDXDHCVRB-UHFFFAOYSA-M
XLogP1.44
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide (CID 91680084) is 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide is Fc1ccc(C[n+]2ccc(-c3nc4ccccc4s3)cc2)cc1.[Br-].
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide?
The InChIKey is ODJOFLDXDHCVRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14FN2S.BrH/c20-16-7-5-14(6-8-16)13-22-11-9-15(10-12-22)19-21-17-3-1-2-4-18(17)23-19;/h1-12H,13H2;1H/q+1;/p-1.
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide?
2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide has a molecular weight of 401.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide is sourced from PubChem (CID 91680084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).