N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide

C18H18N2O3S — CID 67786615

IUPACN-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide
SMILESCOc1ccc2c(c1)sc(CCNC(=O)c1ccc(C)cc1)[n+]2[O-]
InChIInChI=1S/C18H18N2O3S/c1-12-3-5-13(6-4-12)18(21)19-10-9-17-20(22)15-8-7-14(23-2)11-16(15)24-17/h3-8,11H,9-10H2,1-2H3,(H,19,21)
InChIKeyNRBOKJNNAFHZAB-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.82
Rot. Bonds5

About N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide

N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide (PubChem CID 67786615) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide
PubChem CID67786615
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide
SMILESCOc1ccc2c(c1)sc(CCNC(=O)c1ccc(C)cc1)[n+]2[O-]
InChIInChI=1S/C18H18N2O3S/c1-12-3-5-13(6-4-12)18(21)19-10-9-17-20(22)15-8-7-14(23-2)11-16(15)24-17/h3-8,11H,9-10H2,1-2H3,(H,19,21)
InChIKeyNRBOKJNNAFHZAB-UHFFFAOYSA-N
XLogP2.82
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.82
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

2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
CID 67786821
N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
CID 67694576
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-4-methylbenzamide
CID 17479319
N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methoxybenzamide
CID 7222729
4-methoxy-N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]benzamide
CID 108537866
N-[2-(6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-4-methylbenzamide
CID 110326012
3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide
CID 67786419
N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]-4-methylbenzamide
CID 7287073
N-[2-[(4-methoxybenzoyl)amino]ethyl]-3-methylbenzamide
CID 108537853
N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 8911194
3-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 7761263

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide (CID 67786615) is N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide is COc1ccc2c(c1)sc(CCNC(=O)c1ccc(C)cc1)[n+]2[O-].
What is the InChIKey of N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide?
The InChIKey is NRBOKJNNAFHZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-3-5-13(6-4-12)18(21)19-10-9-17-20(22)15-8-7-14(23-2)11-16(15)24-17/h3-8,11H,9-10H2,1-2H3,(H,19,21).
What are the key properties of N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide?
N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide has a molecular weight of 342.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-4-methylbenzamide is sourced from PubChem (CID 67786615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).