N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide

C18H17FN2O2S — CID 19220346

IUPACN-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide
SMILESCCCCOc1ccc2nc(NC(=O)c3cccc(F)c3)sc2c1
InChIInChI=1S/C18H17FN2O2S/c1-2-3-9-23-14-7-8-15-16(11-14)24-18(20-15)21-17(22)12-5-4-6-13(19)10-12/h4-8,10-11H,2-3,9H2,1H3,(H,20,21,22)
InChIKeyBZHZNXTUGQVDQI-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.87
Rot. Bonds6

About N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide

N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide (PubChem CID 19220346) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide.

Molecular Properties

Compound NameN-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide
PubChem CID19220346
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC NameN-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide
SMILESCCCCOc1ccc2nc(NC(=O)c3cccc(F)c3)sc2c1
InChIInChI=1S/C18H17FN2O2S/c1-2-3-9-23-14-7-8-15-16(11-14)24-18(20-15)21-17(22)12-5-4-6-13(19)10-12/h4-8,10-11H,2-3,9H2,1H3,(H,20,21,22)
InChIKeyBZHZNXTUGQVDQI-UHFFFAOYSA-N
XLogP4.87
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8670645
3-(18F)fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)(18F)benzamide
CID 46224235
N-(1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 2271389
4-methyl-N-(6-propoxy-1,3-benzothiazol-2-yl)benzamide
CID 19213723
2-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 18854016
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 53269170
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
N-(6-propoxy-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19213736
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 55765139
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 141404414

Frequently Asked Questions

What is the IUPAC name of N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide?
The IUPAC name of N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide (CID 19220346) is N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide.
What is the SMILES notation for N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide?
The canonical SMILES for N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide is CCCCOc1ccc2nc(NC(=O)c3cccc(F)c3)sc2c1.
What is the InChIKey of N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide?
The InChIKey is BZHZNXTUGQVDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c1-2-3-9-23-14-7-8-15-16(11-14)24-18(20-15)21-17(22)12-5-4-6-13(19)10-12/h4-8,10-11H,2-3,9H2,1H3,(H,20,21,22).
What are the key properties of N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide?
N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide has a molecular weight of 344.41 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide is sourced from PubChem (CID 19220346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).