N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide

C22H23FN2O2S — CID 68562053

IUPACN-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide
SMILESCCC/C=C/CCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1F
InChIInChI=1S/C22H23FN2O2S/c1-2-3-4-5-6-12-27-19-9-7-8-16(22(19)23)13-21(26)25-17-10-11-18-20(14-17)28-15-24-18/h4-5,7-11,14-15H,2-3,6,12-13H2,1H3,(H,25,26)/b5-4+
InChIKeyMPEUGSDXTMIGHT-SNAWJCMRSA-N
MW398.50 g/mol
LogP5.74
Rot. Bonds9

About N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide

N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide (PubChem CID 68562053) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide
PubChem CID68562053
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC NameN-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide
SMILESCCC/C=C/CCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1F
InChIInChI=1S/C22H23FN2O2S/c1-2-3-4-5-6-12-27-19-9-7-8-16(22(19)23)13-21(26)25-17-10-11-18-20(14-17)28-15-24-18/h4-5,7-11,14-15H,2-3,6,12-13H2,1H3,(H,25,26)/b5-4+
InChIKeyMPEUGSDXTMIGHT-SNAWJCMRSA-N
XLogP5.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-6-yl)-2-(2-fluoro-3-propoxyphenyl)acetamide
CID 68558882
N-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide
CID 68558974
N-[(2-fluoro-3-oct-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 91598374
N-(1,3-benzothiazol-6-yl)-2-(3-propoxyphenyl)acetamide
CID 68556665
N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 90736257
N-(1,3-benzothiazol-6-yl)-2-(2,4-dimethylphenyl)acetamide
CID 41085216
N-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide
CID 91389846
N-(1,3-benzothiazol-6-yl)-2-(3-ethenylphenyl)acetamide
CID 91356894
N-[[2-fluoro-3-(3-methylbut-2-enoxy)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 59192156
N-(1,3-benzothiazol-6-yl)-4-hydroxybutanamide
CID 107801616
2-amino-N-(1,3-benzothiazol-6-yl)-6-methoxybenzamide
CID 107802446
N-(1,3-benzothiazol-6-yl)-2-bromobutanamide
CID 107804110

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide (CID 68562053) is N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide is CCC/C=C/CCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1F.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide?
The InChIKey is MPEUGSDXTMIGHT-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-2-3-4-5-6-12-27-19-9-7-8-16(22(19)23)13-21(26)25-17-10-11-18-20(14-17)28-15-24-18/h4-5,7-11,14-15H,2-3,6,12-13H2,1H3,(H,25,26)/b5-4+.
What are the key properties of N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide?
N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide has a molecular weight of 398.50 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide is sourced from PubChem (CID 68562053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).