2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide

C21H14ClFN2O2S — CID 7919354

IUPAC2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(COc1ccc(-c2nc3ccccc3s2)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H14ClFN2O2S/c22-16-11-14(7-10-17(16)23)24-20(26)12-27-15-8-5-13(6-9-15)21-25-18-3-1-2-4-19(18)28-21/h1-11H,12H2,(H,24,26)
InChIKeyLMJJQFMYNDKVMC-UHFFFAOYSA-N
MW412.87 g/mol
LogP5.77
Rot. Bonds5

About 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide

2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 7919354) has the molecular formula C21H14ClFN2O2S and a molecular weight of 412.87 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID7919354
Molecular FormulaC21H14ClFN2O2S
Molecular Weight412.87 g/mol
Exact Mass412.04
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(COc1ccc(-c2nc3ccccc3s2)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H14ClFN2O2S/c22-16-11-14(7-10-17(16)23)24-20(26)12-27-15-8-5-13(6-9-15)21-25-18-3-1-2-4-19(18)28-21/h1-11H,12H2,(H,24,26)
InChIKeyLMJJQFMYNDKVMC-UHFFFAOYSA-N
XLogP5.77
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.87
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1362904
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide
CID 2210345
N-(3-chloro-4-fluorophenyl)-2-phenoxyacetamide
CID 924892
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 21008643
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1343042
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide
CID 2208872
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide
CID 5038970
N-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 46409447
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 1224431
N-(3-chloro-4-fluorophenyl)-2-(4-formylphenoxy)acetamide
CID 2215496
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-phenoxyacetamide
CID 112772419

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide (CID 7919354) is 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide is O=C(COc1ccc(-c2nc3ccccc3s2)cc1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is LMJJQFMYNDKVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O2S/c22-16-11-14(7-10-17(16)23)24-20(26)12-27-15-8-5-13(6-9-15)21-25-18-3-1-2-4-19(18)28-21/h1-11H,12H2,(H,24,26).
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide?
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 412.87 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 7919354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).