2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide

C12H13BrN2O3S — CID 67786821

IUPAC2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
SMILESCOc1ccc2c(c1)sc(CCNC(=O)CBr)[n+]2[O-]
InChIInChI=1S/C12H13BrN2O3S/c1-18-8-2-3-9-10(6-8)19-12(15(9)17)4-5-14-11(16)7-13/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKeyZZDINVJPTLMAFF-UHFFFAOYSA-N
MW345.22 g/mol
LogP1.60
Rot. Bonds5

About 2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide

2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide (PubChem CID 67786821) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is 2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
PubChem CID67786821
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
SMILESCOc1ccc2c(c1)sc(CCNC(=O)CBr)[n+]2[O-]
InChIInChI=1S/C12H13BrN2O3S/c1-18-8-2-3-9-10(6-8)19-12(15(9)17)4-5-14-11(16)7-13/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKeyZZDINVJPTLMAFF-UHFFFAOYSA-N
XLogP1.60
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide
CID 67786868
N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
CID 67694576
2-bromo-N-[2-(7-methoxynaphthalen-2-yl)ethyl]acetamide
CID 19021879
N-[2-(2-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 166424763
N-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-chloroacetamide
CID 166415743
N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide
CID 67787096
N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide
CID 67786341
N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide
CID 67786877
3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide
CID 67786419
2-bromo-N-[2-(2,4-dimethylphenyl)ethyl]acetamide
CID 82109034
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide
CID 94687467
ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate
CID 15666157

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide?
The IUPAC name of 2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide (CID 67786821) is 2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide?
The canonical SMILES for 2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide is COc1ccc2c(c1)sc(CCNC(=O)CBr)[n+]2[O-].
What is the InChIKey of 2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide?
The InChIKey is ZZDINVJPTLMAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c1-18-8-2-3-9-10(6-8)19-12(15(9)17)4-5-14-11(16)7-13/h2-3,6H,4-5,7H2,1H3,(H,14,16).
What are the key properties of 2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide?
2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide has a molecular weight of 345.22 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide is sourced from PubChem (CID 67786821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).