N-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide

C22H23FN2O2S — CID 68986218

IUPACN-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
SMILESCCCCC=CCOc1cccc(NC(=O)c2ccc3nc(C)sc3c2)c1F
InChIInChI=1S/C22H23FN2O2S/c1-3-4-5-6-7-13-27-19-10-8-9-18(21(19)23)25-22(26)16-11-12-17-20(14-16)28-15(2)24-17/h6-12,14H,3-5,13H2,1-2H3,(H,25,26)
InChIKeyMHQQDLRIUTZRLG-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.12
Rot. Bonds8

About N-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide

N-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide (PubChem CID 68986218) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is N-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
PubChem CID68986218
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC NameN-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
SMILESCCCCC=CCOc1cccc(NC(=O)c2ccc3nc(C)sc3c2)c1F
InChIInChI=1S/C22H23FN2O2S/c1-3-4-5-6-7-13-27-19-10-8-9-18(21(19)23)25-22(26)16-11-12-17-20(14-16)28-15(2)24-17/h6-12,14H,3-5,13H2,1-2H3,(H,25,26)
InChIKeyMHQQDLRIUTZRLG-UHFFFAOYSA-N
XLogP6.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.12
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-[2-fluoro-3-(3-methoxypropoxy)phenyl]-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68987630
N-[2-fluoro-3-(4-methoxybutoxy)phenyl]-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68988013
N-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68986624
N-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68986039
N-[(2-fluoro-3-hept-2-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68733437
N-(2-fluoro-3-octoxyphenyl)quinoline-6-carboxamide
CID 143859417
N-(2-fluoro-3-oct-3-enoxyphenyl)-3-methyl-1,5-naphthyridine-2-carboxamide
CID 151188175
N-(2-fluoro-3-hex-5-enoxyphenyl)-2-methylquinoline-6-carboxamide
CID 68732465
N-(3-fluoro-4-pyridinyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 57412037
N-(2-fluoro-3-oct-2-enoxyphenyl)-N-methylquinoline-6-carboxamide
CID 68732097
N-[(2-fluoro-3-oct-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 91598374
N-(3-but-2-enoxy-2-fluorophenyl)-3-methyl-1,5-naphthyridine-2-carboxamide
CID 151247980

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide (CID 68986218) is N-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide is CCCCC=CCOc1cccc(NC(=O)c2ccc3nc(C)sc3c2)c1F.
What is the InChIKey of N-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is MHQQDLRIUTZRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-3-4-5-6-7-13-27-19-10-8-9-18(21(19)23)25-22(26)16-11-12-17-20(14-16)28-15(2)24-17/h6-12,14H,3-5,13H2,1-2H3,(H,25,26).
What are the key properties of N-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
N-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 398.50 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 68986218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).