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

C12H13BrN2O2S — CID 17244835

IUPAC2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCOc1ccc2nc(NC(=O)C(C)(C)Br)sc2c1
InChIInChI=1S/C12H13BrN2O2S/c1-12(2,13)10(16)15-11-14-8-5-4-7(17-3)6-9(8)18-11/h4-6H,1-3H3,(H,14,15,16)
InChIKeyUFCCHNHSVJBYGK-UHFFFAOYSA-N
MW329.22 g/mol
LogP3.42
Rot. Bonds3

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

2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide (PubChem CID 17244835) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
PubChem CID17244835
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCOc1ccc2nc(NC(=O)C(C)(C)Br)sc2c1
InChIInChI=1S/C12H13BrN2O2S/c1-12(2,13)10(16)15-11-14-8-5-4-7(17-3)6-9(8)18-11/h4-6H,1-3H3,(H,14,15,16)
InChIKeyUFCCHNHSVJBYGK-UHFFFAOYSA-N
XLogP3.42
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea
CID 22299752
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea
CID 110676070
5-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80617590
2-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)hexanamide
CID 4036340
N-tert-butyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetamide
CID 115356996
5-acetyl-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 18126513

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The IUPAC name of 2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide (CID 17244835) is 2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide.
What is the SMILES notation for 2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The canonical SMILES for 2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide is COc1ccc2nc(NC(=O)C(C)(C)Br)sc2c1.
What is the InChIKey of 2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The InChIKey is UFCCHNHSVJBYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-12(2,13)10(16)15-11-14-8-5-4-7(17-3)6-9(8)18-11/h4-6H,1-3H3,(H,14,15,16).
What are the key properties of 2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide?
2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide has a molecular weight of 329.22 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide is sourced from PubChem (CID 17244835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).