N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide

C21H15FN2OS2 — CID 8610050

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H15FN2OS2/c22-15-8-10-17(11-9-15)26-13-20(25)23-16-5-3-4-14(12-16)21-24-18-6-1-2-7-19(18)27-21/h1-12H,13H2,(H,23,25)
InChIKeyJGKGSBHXXQLKGJ-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.83
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 8610050) has the molecular formula C21H15FN2OS2 and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID8610050
Molecular FormulaC21H15FN2OS2
Molecular Weight394.50 g/mol
Exact Mass394.06
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H15FN2OS2/c22-15-8-10-17(11-9-15)26-13-20(25)23-16-5-3-4-14(12-16)21-24-18-6-1-2-7-19(18)27-21/h1-12H,13H2,(H,23,25)
InChIKeyJGKGSBHXXQLKGJ-UHFFFAOYSA-N
XLogP5.83
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 3454814
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 16799530
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2241382
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
CID 40723014
N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 57383564
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R)-5-oxopyrrolidin-2-yl]propanamide
CID 92627494
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate
CID 56520607

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide (CID 8610050) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide is O=C(CSc1ccc(F)cc1)Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is JGKGSBHXXQLKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2OS2/c22-15-8-10-17(11-9-15)26-13-20(25)23-16-5-3-4-14(12-16)21-24-18-6-1-2-7-19(18)27-21/h1-12H,13H2,(H,23,25).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 394.50 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 8610050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).