N-(2,1-benzothiazol-4-yl)-2-cyanoacetamide

C10H7N3OS — CID 168523166

IUPACN-(2,1-benzothiazol-4-yl)-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cccc2nscc12
InChIInChI=1S/C10H7N3OS/c11-5-4-10(14)12-8-2-1-3-9-7(8)6-15-13-9/h1-3,6H,4H2,(H,12,14)
InChIKeyUCCGKWUXADTSNV-UHFFFAOYSA-N
MW217.25 g/mol
LogP2.15
Rot. Bonds2

About N-(2,1-benzothiazol-4-yl)-2-cyanoacetamide

N-(2,1-benzothiazol-4-yl)-2-cyanoacetamide (PubChem CID 168523166) has the molecular formula C10H7N3OS and a molecular weight of 217.25 g/mol. Its IUPAC name is N-(2,1-benzothiazol-4-yl)-2-cyanoacetamide.

Molecular Properties

Compound NameN-(2,1-benzothiazol-4-yl)-2-cyanoacetamide
PubChem CID168523166
Molecular FormulaC10H7N3OS
Molecular Weight217.25 g/mol
Exact Mass217.03
IUPAC NameN-(2,1-benzothiazol-4-yl)-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cccc2nscc12
InChIInChI=1S/C10H7N3OS/c11-5-4-10(14)12-8-2-1-3-9-7(8)6-15-13-9/h1-3,6H,4H2,(H,12,14)
InChIKeyUCCGKWUXADTSNV-UHFFFAOYSA-N
XLogP2.15
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2H-benzotriazol-4-yl)-2-cyanoacetamide
CID 110470082
N-acridin-4-yl-2-cyanoacetamide
CID 168524343
2-cyano-N-[3-[(2-cyanoacetyl)amino]quinoxalin-2-yl]acetamide
CID 162786879
N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide
CID 168524356
2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide
CID 168520610
2-cyano-N-dibenzofuran-1-ylacetamide
CID 168520368
2-cyano-N-(2-methylsulfanylphenyl)acetamide
CID 82672014
2-cyano-N-(1H-indazol-7-yl)acetamide
CID 110470078
2-cyano-N-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]acetamide
CID 168521728
2-cyano-N-[2-[(2-cyclopentylacetyl)amino]phenyl]acetamide
CID 108923007
3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol
CID 168595032
2-cyano-N-(5-cyanoquinolin-6-yl)acetamide
CID 168521448

Frequently Asked Questions

What is the IUPAC name of N-(2,1-benzothiazol-4-yl)-2-cyanoacetamide?
The IUPAC name of N-(2,1-benzothiazol-4-yl)-2-cyanoacetamide (CID 168523166) is N-(2,1-benzothiazol-4-yl)-2-cyanoacetamide.
What is the SMILES notation for N-(2,1-benzothiazol-4-yl)-2-cyanoacetamide?
The canonical SMILES for N-(2,1-benzothiazol-4-yl)-2-cyanoacetamide is N#CCC(=O)Nc1cccc2nscc12.
What is the InChIKey of N-(2,1-benzothiazol-4-yl)-2-cyanoacetamide?
The InChIKey is UCCGKWUXADTSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3OS/c11-5-4-10(14)12-8-2-1-3-9-7(8)6-15-13-9/h1-3,6H,4H2,(H,12,14).
What are the key properties of N-(2,1-benzothiazol-4-yl)-2-cyanoacetamide?
N-(2,1-benzothiazol-4-yl)-2-cyanoacetamide has a molecular weight of 217.25 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1-benzothiazol-4-yl)-2-cyanoacetamide is sourced from PubChem (CID 168523166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).