2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone

C21H10F5NOS — CID 157105771

IUPAC2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone
SMILESO=C(Cc1ccc(-c2nc3ccccc3s2)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H10F5NOS/c22-16-15(17(23)19(25)20(26)18(16)24)13(28)9-10-5-7-11(8-6-10)21-27-12-3-1-2-4-14(12)29-21/h1-8H,9H2
InChIKeyAGHAEUCPJGTQPH-UHFFFAOYSA-N
MW419.37 g/mol
LogP6.08
Rot. Bonds4

About 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone

2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone (PubChem CID 157105771) has the molecular formula C21H10F5NOS and a molecular weight of 419.37 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone
PubChem CID157105771
Molecular FormulaC21H10F5NOS
Molecular Weight419.37 g/mol
Exact Mass419.04
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone
SMILESO=C(Cc1ccc(-c2nc3ccccc3s2)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H10F5NOS/c22-16-15(17(23)19(25)20(26)18(16)24)13(28)9-10-5-7-11(8-6-10)21-27-12-3-1-2-4-14(12)29-21/h1-8H,9H2
InChIKeyAGHAEUCPJGTQPH-UHFFFAOYSA-N
XLogP6.08
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.37
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
[5-(1,3-benzothiazol-2-yl)-2-fluorophenyl]methanol
CID 56715205
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone
CID 148599275
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
4-(1,3-benzothiazol-2-yl)benzamide
CID 28689293
2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850313
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate
CID 95909315
2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile
CID 14762304
2-(2-phenyl-1,3-benzothiazol-5-yl)acetate
CID 5092860

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone (CID 157105771) is 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone is O=C(Cc1ccc(-c2nc3ccccc3s2)cc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The InChIKey is AGHAEUCPJGTQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F5NOS/c22-16-15(17(23)19(25)20(26)18(16)24)13(28)9-10-5-7-11(8-6-10)21-27-12-3-1-2-4-14(12)29-21/h1-8H,9H2.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone has a molecular weight of 419.37 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone is sourced from PubChem (CID 157105771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).