3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide

C16H12ClFN2O2S — CID 141404414

IUPAC3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide
SMILESCCOc1ccc2nc(NC(=O)c3ccc(F)c(Cl)c3)sc2c1
InChIInChI=1S/C16H12ClFN2O2S/c1-2-22-10-4-6-13-14(8-10)23-16(19-13)20-15(21)9-3-5-12(18)11(17)7-9/h3-8H,2H2,1H3,(H,19,20,21)
InChIKeyMJJJLNZBNSQNAU-UHFFFAOYSA-N
MW350.80 g/mol
LogP4.74
Rot. Bonds4

About 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide

3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide (PubChem CID 141404414) has the molecular formula C16H12ClFN2O2S and a molecular weight of 350.80 g/mol. Its IUPAC name is 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide
PubChem CID141404414
Molecular FormulaC16H12ClFN2O2S
Molecular Weight350.80 g/mol
Exact Mass350.03
IUPAC Name3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide
SMILESCCOc1ccc2nc(NC(=O)c3ccc(F)c(Cl)c3)sc2c1
InChIInChI=1S/C16H12ClFN2O2S/c1-2-22-10-4-6-13-14(8-10)23-16(19-13)20-15(21)9-3-5-12(18)11(17)7-9/h3-8H,2H2,1H3,(H,19,20,21)
InChIKeyMJJJLNZBNSQNAU-UHFFFAOYSA-N
XLogP4.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxybenzamide
CID 39951417
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 18854268
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
CID 5186892
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
2-(4-chlorobenzoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3249523
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
4-chloro-3-(dimethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 26251712
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320
4-(dimethylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3598330
7-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 24564349
4-fluoro-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 87059661

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide?
The IUPAC name of 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide (CID 141404414) is 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide?
The canonical SMILES for 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide is CCOc1ccc2nc(NC(=O)c3ccc(F)c(Cl)c3)sc2c1.
What is the InChIKey of 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide?
The InChIKey is MJJJLNZBNSQNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O2S/c1-2-22-10-4-6-13-14(8-10)23-16(19-13)20-15(21)9-3-5-12(18)11(17)7-9/h3-8H,2H2,1H3,(H,19,20,21).
What are the key properties of 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide?
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide has a molecular weight of 350.80 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide is sourced from PubChem (CID 141404414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).