N-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide

C16H12N4OS — CID 168522916

IUPACN-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cccc(-c2nc3ccc(N)cc3s2)c1
InChIInChI=1S/C16H12N4OS/c17-7-6-15(21)19-12-3-1-2-10(8-12)16-20-13-5-4-11(18)9-14(13)22-16/h1-5,8-9H,6,18H2,(H,19,21)
InChIKeyBYMRFUUOIRWJBD-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.40
Rot. Bonds3

About N-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide

N-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide (PubChem CID 168522916) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is N-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
PubChem CID168522916
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC NameN-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cccc(-c2nc3ccc(N)cc3s2)c1
InChIInChI=1S/C16H12N4OS/c17-7-6-15(21)19-12-3-1-2-10(8-12)16-20-13-5-4-11(18)9-14(13)22-16/h1-5,8-9H,6,18H2,(H,19,21)
InChIKeyBYMRFUUOIRWJBD-UHFFFAOYSA-N
XLogP3.40
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[3-(4,5-diphenyl-1,3-thiazol-2-yl)phenyl]acetamide
CID 168523125
2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 3147179
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270
dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate
CID 168568284
2-cyano-N-(3-pyrimidin-2-ylphenyl)acetamide
CID 168521501
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyanoacetamide
CID 168521756
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367
2-cyano-N-[3-(3-methylphenyl)phenyl]acetamide
CID 168520968
methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548857
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide
CID 166204370

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide?
The IUPAC name of N-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide (CID 168522916) is N-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide?
The canonical SMILES for N-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide is N#CCC(=O)Nc1cccc(-c2nc3ccc(N)cc3s2)c1.
What is the InChIKey of N-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide?
The InChIKey is BYMRFUUOIRWJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c17-7-6-15(21)19-12-3-1-2-10(8-12)16-20-13-5-4-11(18)9-14(13)22-16/h1-5,8-9H,6,18H2,(H,19,21).
What are the key properties of N-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide?
N-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide has a molecular weight of 308.37 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide is sourced from PubChem (CID 168522916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).