N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C13H16N2O5S — CID 3153885

IUPACN-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCOCCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H16N2O5S/c1-20-8-4-7-14-12(16)9-15-13(17)10-5-2-3-6-11(10)21(15,18)19/h2-3,5-6H,4,7-9H2,1H3,(H,14,16)
InChIKeyQHBJTHRUBDKABN-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.02
Rot. Bonds6

About N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 3153885) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID3153885
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC NameN-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCOCCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H16N2O5S/c1-20-8-4-7-14-12(16)9-15-13(17)10-5-2-3-6-11(10)21(15,18)19/h2-3,5-6H,4,7-9H2,1H3,(H,14,16)
InChIKeyQHBJTHRUBDKABN-UHFFFAOYSA-N
XLogP-0.02
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 8708927
N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290760
N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591877
methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate
CID 9290754
methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
CID 6501514
N-(3-ethoxypropyl)-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide
CID 9103756
2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate
CID 135787655
N-(3-methoxypropyl)-2-(2-oxo-1-pyridinyl)acetamide
CID 46418575
2-(2,5-dimethylpyrrol-1-yl)-N-(3-methoxypropyl)acetamide
CID 110688767
N-(tert-butylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2092208
3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid
CID 4904641
2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 92642774

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 3153885) is N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is COCCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is QHBJTHRUBDKABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-20-8-4-7-14-12(16)9-15-13(17)10-5-2-3-6-11(10)21(15,18)19/h2-3,5-6H,4,7-9H2,1H3,(H,14,16).
What are the key properties of N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 312.35 g/mol, XLogP of -0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 3153885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).