N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide

C20H13FN2O2S — CID 2867441

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc(F)cc1
InChIInChI=1S/C20H13FN2O2S/c21-13-7-5-12(6-8-13)19(25)22-14-9-10-17(24)15(11-14)20-23-16-3-1-2-4-18(16)26-20/h1-11,24H,(H,22,25)
InChIKeyRJHDJVZBNPHCDK-UHFFFAOYSA-N
MW364.40 g/mol
LogP5.06
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide (PubChem CID 2867441) has the molecular formula C20H13FN2O2S and a molecular weight of 364.40 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide
PubChem CID2867441
Molecular FormulaC20H13FN2O2S
Molecular Weight364.40 g/mol
Exact Mass364.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc(F)cc1
InChIInChI=1S/C20H13FN2O2S/c21-13-7-5-12(6-8-13)19(25)22-14-9-10-17(24)15(11-14)20-23-16-3-1-2-4-18(16)26-20/h1-11,24H,(H,22,25)
InChIKeyRJHDJVZBNPHCDK-UHFFFAOYSA-N
XLogP5.06
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide (CID 2867441) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide is O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc(F)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide?
The InChIKey is RJHDJVZBNPHCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O2S/c21-13-7-5-12(6-8-13)19(25)22-14-9-10-17(24)15(11-14)20-23-16-3-1-2-4-18(16)26-20/h1-11,24H,(H,22,25).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide has a molecular weight of 364.40 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide is sourced from PubChem (CID 2867441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).