2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide

C9H9N3OS — CID 20545506

IUPAC2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide
SMILES[H]/N=C(\N)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C9H9N3OS/c10-8(11)5-12-6-3-1-2-4-7(6)14-9(12)13/h1-4H,5H2,(H3,10,11)
InChIKeyNOAJSOXBXNFQHP-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.00
Rot. Bonds2

About 2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide

2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide (PubChem CID 20545506) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide.

Molecular Properties

Compound Name2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide
PubChem CID20545506
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide
SMILES[H]/N=C(\N)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C9H9N3OS/c10-8(11)5-12-6-3-1-2-4-7(6)14-9(12)13/h1-4H,5H2,(H3,10,11)
InChIKeyNOAJSOXBXNFQHP-UHFFFAOYSA-N
XLogP1.00
TPSA71.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide?
The IUPAC name of 2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide (CID 20545506) is 2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide.
What is the SMILES notation for 2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide?
The canonical SMILES for 2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide is [H]/N=C(\N)Cn1c(=O)sc2ccccc21.
What is the InChIKey of 2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide?
The InChIKey is NOAJSOXBXNFQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c10-8(11)5-12-6-3-1-2-4-7(6)14-9(12)13/h1-4H,5H2,(H3,10,11).
What are the key properties of 2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide?
2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide has a molecular weight of 207.26 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide is sourced from PubChem (CID 20545506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).