N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide

C19H15FN2O2S — CID 91046438

IUPACN-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCC#CCOc1cccc(CNC(=O)c2ccc3ncsc3c2)c1F
InChIInChI=1S/C19H15FN2O2S/c1-2-3-9-24-16-6-4-5-14(18(16)20)11-21-19(23)13-7-8-15-17(10-13)25-12-22-15/h4-8,10,12H,9,11H2,1H3,(H,21,23)
InChIKeyASBWQIUMKVVJGT-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.77
Rot. Bonds5

About N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide

N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 91046438) has the molecular formula C19H15FN2O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID91046438
Molecular FormulaC19H15FN2O2S
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC NameN-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCC#CCOc1cccc(CNC(=O)c2ccc3ncsc3c2)c1F
InChIInChI=1S/C19H15FN2O2S/c1-2-3-9-24-16-6-4-5-14(18(16)20)11-21-19(23)13-7-8-15-17(10-13)25-12-22-15/h4-8,10,12H,9,11H2,1H3,(H,21,23)
InChIKeyASBWQIUMKVVJGT-UHFFFAOYSA-N
XLogP3.77
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-fluoro-3-(3-methylbut-2-enoxy)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 59192156
N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 90736257
N-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 68985476
N-[(2-fluoro-3-oct-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 91598374
N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane
CID 143657790
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 17397618
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90575791
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90578398
N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90549139
N-[[3-(3-fluorophenoxy)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 59192170
N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 17491209
N-(1,3-benzothiazol-6-yl)-2-(2-fluoro-3-propoxyphenyl)acetamide
CID 68558882

Frequently Asked Questions

What is the IUPAC name of N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide (CID 91046438) is N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide is CC#CCOc1cccc(CNC(=O)c2ccc3ncsc3c2)c1F.
What is the InChIKey of N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is ASBWQIUMKVVJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2S/c1-2-3-9-24-16-6-4-5-14(18(16)20)11-21-19(23)13-7-8-15-17(10-13)25-12-22-15/h4-8,10,12H,9,11H2,1H3,(H,21,23).
What are the key properties of N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide?
N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 91046438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).