N-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide

C20H19FN2O2S — CID 68985476

IUPACN-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESC=CCCCOc1cccc(CNC(=O)c2ccc3ncsc3c2)c1F
InChIInChI=1S/C20H19FN2O2S/c1-2-3-4-10-25-17-7-5-6-15(19(17)21)12-22-20(24)14-8-9-16-18(11-14)26-13-23-16/h2,5-9,11,13H,1,3-4,10,12H2,(H,22,24)
InChIKeyULBDKYQWIQCUBA-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.71
Rot. Bonds8

About N-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide

N-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 68985476) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID68985476
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC NameN-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESC=CCCCOc1cccc(CNC(=O)c2ccc3ncsc3c2)c1F
InChIInChI=1S/C20H19FN2O2S/c1-2-3-4-10-25-17-7-5-6-15(19(17)21)12-22-20(24)14-8-9-16-18(11-14)26-13-23-16/h2,5-9,11,13H,1,3-4,10,12H2,(H,22,24)
InChIKeyULBDKYQWIQCUBA-UHFFFAOYSA-N
XLogP4.71
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.71
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-oct-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 91598374
N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 90736257
N-[[2-fluoro-3-(3-methylbut-2-enoxy)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 59192156
N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 91046438
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 17397618
2-amino-N-[(2-fluoro-3-hept-6-enoxyphenyl)methyl]pyridine-3-carboxamide
CID 66843382
N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68734840
N-(1,3-benzothiazol-6-yl)-2-(2-fluoro-3-propoxyphenyl)acetamide
CID 68558882
N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide
CID 68562053
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-[(2-fluoro-3-hept-2-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68733437

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide (CID 68985476) is N-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide is C=CCCCOc1cccc(CNC(=O)c2ccc3ncsc3c2)c1F.
What is the InChIKey of N-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is ULBDKYQWIQCUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-2-3-4-10-25-17-7-5-6-15(19(17)21)12-22-20(24)14-8-9-16-18(11-14)26-13-23-16/h2,5-9,11,13H,1,3-4,10,12H2,(H,22,24).
What are the key properties of N-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
N-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 4.71, 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-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 68985476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).