N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide

C12H13FN2OS — CID 24625327

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C12H13FN2OS/c1-3-7(2)11(16)15-12-14-9-5-4-8(13)6-10(9)17-12/h4-7H,3H2,1-2H3,(H,14,15,16)
InChIKeyMLPNDWHYSBZLRS-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.42
Rot. Bonds3

About N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide (PubChem CID 24625327) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
PubChem CID24625327
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C12H13FN2OS/c1-3-7(2)11(16)15-12-14-9-5-4-8(13)6-10(9)17-12/h4-7H,3H2,1-2H3,(H,14,15,16)
InChIKeyMLPNDWHYSBZLRS-UHFFFAOYSA-N
XLogP3.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide
CID 28662479
(2R)-2-(4-ethylpiperazin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 95908915
2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 112810877
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 8750662
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
CID 108739014
6-fluoro-N-(2-methylbutyl)-1,3-benzothiazol-2-amine
CID 79143974
2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 23573069
2-(4-fluorophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 18853993
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide
CID 108761712

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide (CID 24625327) is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide is CCC(C)C(=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide?
The InChIKey is MLPNDWHYSBZLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-3-7(2)11(16)15-12-14-9-5-4-8(13)6-10(9)17-12/h4-7H,3H2,1-2H3,(H,14,15,16).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide has a molecular weight of 252.31 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide is sourced from PubChem (CID 24625327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).