N-(1,3-benzothiazol-2-ylsulfanyl)acetamide

C9H8N2OS2 — CID 45077506

IUPACN-(1,3-benzothiazol-2-ylsulfanyl)acetamide
SMILESCC(=O)NSc1nc2ccccc2s1
InChIInChI=1S/C9H8N2OS2/c1-6(12)11-14-9-10-7-4-2-3-5-8(7)13-9/h2-5H,1H3,(H,11,12)
InChIKeyCPMGCOQDXXAFCB-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.44
Rot. Bonds2

About N-(1,3-benzothiazol-2-ylsulfanyl)acetamide

N-(1,3-benzothiazol-2-ylsulfanyl)acetamide (PubChem CID 45077506) has the molecular formula C9H8N2OS2 and a molecular weight of 224.31 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylsulfanyl)acetamide
PubChem CID45077506
Molecular FormulaC9H8N2OS2
Molecular Weight224.31 g/mol
Exact Mass224.01
IUPAC NameN-(1,3-benzothiazol-2-ylsulfanyl)acetamide
SMILESCC(=O)NSc1nc2ccccc2s1
InChIInChI=1S/C9H8N2OS2/c1-6(12)11-14-9-10-7-4-2-3-5-8(7)13-9/h2-5H,1H3,(H,11,12)
InChIKeyCPMGCOQDXXAFCB-UHFFFAOYSA-N
XLogP2.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 597356
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine
CID 88838043
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958
1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone
CID 113437421
N-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyethyl)acetamide
CID 54482577

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)acetamide (CID 45077506) is N-(1,3-benzothiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylsulfanyl)acetamide is CC(=O)NSc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylsulfanyl)acetamide?
The InChIKey is CPMGCOQDXXAFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS2/c1-6(12)11-14-9-10-7-4-2-3-5-8(7)13-9/h2-5H,1H3,(H,11,12).
What are the key properties of N-(1,3-benzothiazol-2-ylsulfanyl)acetamide?
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide has a molecular weight of 224.31 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 45077506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).