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

C11H10BrFN2OS — CID 17244819

IUPAC2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCC(C)(Br)C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C11H10BrFN2OS/c1-11(2,12)9(16)15-10-14-7-4-3-6(13)5-8(7)17-10/h3-5H,1-2H3,(H,14,15,16)
InChIKeyYWBDDHFNFOBLQJ-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.55
Rot. Bonds2

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

2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide (PubChem CID 17244819) has the molecular formula C11H10BrFN2OS and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
PubChem CID17244819
Molecular FormulaC11H10BrFN2OS
Molecular Weight317.18 g/mol
Exact Mass315.97
IUPAC Name2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCC(C)(Br)C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C11H10BrFN2OS/c1-11(2,12)9(16)15-10-14-7-4-3-6(13)5-8(7)17-10/h3-5H,1-2H3,(H,14,15,16)
InChIKeyYWBDDHFNFOBLQJ-UHFFFAOYSA-N
XLogP3.55
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244835
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
CID 108739014
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide
CID 108761712
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 4133136
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide
CID 28662479
cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389450
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methyloxetane-3-carboxamide
CID 146022316
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 111334134
N-[2-(2,2-dimethylpropanoylamino)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2,2-dimethylpropanamide
CID 51370683
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7565106

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The IUPAC name of 2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide (CID 17244819) is 2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide.
What is the SMILES notation for 2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The canonical SMILES for 2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide is CC(C)(Br)C(=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The InChIKey is YWBDDHFNFOBLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2OS/c1-11(2,12)9(16)15-10-14-7-4-3-6(13)5-8(7)17-10/h3-5H,1-2H3,(H,14,15,16).
What are the key properties of 2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide has a molecular weight of 317.18 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide is sourced from PubChem (CID 17244819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).