N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide

C12H14N2O3S — CID 67694576

IUPACN-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
SMILESCOc1ccc2sc(CCNC(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C12H14N2O3S/c1-8(15)13-6-5-12-14(16)10-7-9(17-2)3-4-11(10)18-12/h3-4,7H,5-6H2,1-2H3,(H,13,15)
InChIKeyMTHSTFQELVGXGZ-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.22
Rot. Bonds4

About N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide

N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide (PubChem CID 67694576) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
PubChem CID67694576
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC NameN-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
SMILESCOc1ccc2sc(CCNC(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C12H14N2O3S/c1-8(15)13-6-5-12-14(16)10-7-9(17-2)3-4-11(10)18-12/h3-4,7H,5-6H2,1-2H3,(H,13,15)
InChIKeyMTHSTFQELVGXGZ-UHFFFAOYSA-N
XLogP1.22
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
CID 67786195
2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
CID 67786821
N-[2-(2-bromo-5-methoxyphenyl)ethyl]acetamide
CID 12626088
N-[2-(2-fluoro-5-methoxyphenyl)ethyl]acetamide
CID 86035442
N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide
CID 67786341
N-[2-(3-bromo-7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 12985488
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 139057200
N-[2-(4-formyl-7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 22133314
N-[2-(1,2-dihydroxy-5-methoxyindol-3-yl)ethyl]acetamide
CID 125304874
N-[2-[3-(hydroxymethyl)-7-methoxynaphthalen-1-yl]ethyl]acetamide
CID 25167837
N-[2-(2-fluoro-7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 162686350
methanol;N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 174597749

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide?
The IUPAC name of N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide (CID 67694576) is N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide is COc1ccc2sc(CCNC(C)=O)[n+]([O-])c2c1.
What is the InChIKey of N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide?
The InChIKey is MTHSTFQELVGXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-8(15)13-6-5-12-14(16)10-7-9(17-2)3-4-11(10)18-12/h3-4,7H,5-6H2,1-2H3,(H,13,15).
What are the key properties of N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide?
N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide has a molecular weight of 266.32 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide is sourced from PubChem (CID 67694576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).