2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide

C12H14BrN3OS — CID 106346324

IUPAC2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide
SMILESCC(C)C(Nc1nc2ccc(Br)cc2s1)C(N)=O
InChIInChI=1S/C12H14BrN3OS/c1-6(2)10(11(14)17)16-12-15-8-4-3-7(13)5-9(8)18-12/h3-6,10H,1-2H3,(H2,14,17)(H,15,16)
InChIKeyFVSHJNNUMRZONY-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.98
Rot. Bonds4

About 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide

2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide (PubChem CID 106346324) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide
PubChem CID106346324
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide
SMILESCC(C)C(Nc1nc2ccc(Br)cc2s1)C(N)=O
InChIInChI=1S/C12H14BrN3OS/c1-6(2)10(11(14)17)16-12-15-8-4-3-7(13)5-9(8)18-12/h3-6,10H,1-2H3,(H2,14,17)(H,15,16)
InChIKeyFVSHJNNUMRZONY-UHFFFAOYSA-N
XLogP2.98
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethanol
CID 163760821
(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 28663164
2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-N-ethyl-N-methylpropanamide
CID 103112246
3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 103801562
6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine
CID 79527837
2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 17244664
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 4133136
6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide
CID 5196621
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine
CID 114101102
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 4162371

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide?
The IUPAC name of 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide (CID 106346324) is 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide.
What is the SMILES notation for 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide?
The canonical SMILES for 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide is CC(C)C(Nc1nc2ccc(Br)cc2s1)C(N)=O.
What is the InChIKey of 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide?
The InChIKey is FVSHJNNUMRZONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-6(2)10(11(14)17)16-12-15-8-4-3-7(13)5-9(8)18-12/h3-6,10H,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide?
2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide has a molecular weight of 328.24 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide is sourced from PubChem (CID 106346324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).