2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile

C9H7N3OS — CID 54479954

IUPAC2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile
SMILESN#CCc1c(N)ccc2s[nH]c(=O)c12
InChIInChI=1S/C9H7N3OS/c10-4-3-5-6(11)1-2-7-8(5)9(13)12-14-7/h1-2H,3,11H2,(H,12,13)
InChIKeyKSRGATWNCBXBQW-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.24
Rot. Bonds1

About 2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile

2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile (PubChem CID 54479954) has the molecular formula C9H7N3OS and a molecular weight of 205.24 g/mol. Its IUPAC name is 2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile
PubChem CID54479954
Molecular FormulaC9H7N3OS
Molecular Weight205.24 g/mol
Exact Mass205.03
IUPAC Name2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile
SMILESN#CCc1c(N)ccc2s[nH]c(=O)c12
InChIInChI=1S/C9H7N3OS/c10-4-3-5-6(11)1-2-7-8(5)9(13)12-14-7/h1-2H,3,11H2,(H,12,13)
InChIKeyKSRGATWNCBXBQW-UHFFFAOYSA-N
XLogP1.24
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130884967
2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile
CID 131060134
2-(2-aminonaphthalen-1-yl)acetonitrile
CID 119016645
4-ethyl-1,2-benzothiazol-3-one
CID 70397576
3-amino-2-(cyanomethyl)-6-nitrobenzonitrile
CID 171014437
4-amino-3-chloro-2-(cyanomethyl)benzonitrile
CID 171021607
2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile
CID 131033805
3-amino-2-(cyanomethyl)-6-methoxybenzonitrile
CID 171013182
4-amino-2-(cyanomethyl)-3-methoxybenzonitrile
CID 171013511
6-amino-3-chloro-2-(cyanomethyl)benzonitrile
CID 171021926
3-oxo-1,2-benzothiazole-6-carbonitrile
CID 23128614
2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 130827079

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile?
The IUPAC name of 2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile (CID 54479954) is 2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile?
The canonical SMILES for 2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile is N#CCc1c(N)ccc2s[nH]c(=O)c12.
What is the InChIKey of 2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile?
The InChIKey is KSRGATWNCBXBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3OS/c10-4-3-5-6(11)1-2-7-8(5)9(13)12-14-7/h1-2H,3,11H2,(H,12,13).
What are the key properties of 2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile?
2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile has a molecular weight of 205.24 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile is sourced from PubChem (CID 54479954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).