1-(6-hydroxy-2-imino-1,3-benzothiazol-3-yl)ethanone

C9H8N2O2S — CID 59776993

IUPAC1-(6-hydroxy-2-imino-1,3-benzothiazol-3-yl)ethanone
SMILES[H]/N=c1\sc2cc(O)ccc2n1C(C)=O
InChIInChI=1S/C9H8N2O2S/c1-5(12)11-7-3-2-6(13)4-8(7)14-9(11)10/h2-4,10,13H,1H3/b10-9-
InChIKeyTXRNCSGCLUMIJD-KTKRTIGZSA-N
MW208.24 g/mol
LogP1.55
Rot. Bonds

About 1-(6-hydroxy-2-imino-1,3-benzothiazol-3-yl)ethanone

1-(6-hydroxy-2-imino-1,3-benzothiazol-3-yl)ethanone (PubChem CID 59776993) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 1-(6-hydroxy-2-imino-1,3-benzothiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(6-hydroxy-2-imino-1,3-benzothiazol-3-yl)ethanone
PubChem CID59776993
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name1-(6-hydroxy-2-imino-1,3-benzothiazol-3-yl)ethanone
SMILES[H]/N=c1\sc2cc(O)ccc2n1C(C)=O
InChIInChI=1S/C9H8N2O2S/c1-5(12)11-7-3-2-6(13)4-8(7)14-9(11)10/h2-4,10,13H,1H3/b10-9-
InChIKeyTXRNCSGCLUMIJD-KTKRTIGZSA-N
XLogP1.55
TPSA66.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-2-imino-1,3-benzothiazol-3-yl)ethanone?
The IUPAC name of 1-(6-hydroxy-2-imino-1,3-benzothiazol-3-yl)ethanone (CID 59776993) is 1-(6-hydroxy-2-imino-1,3-benzothiazol-3-yl)ethanone.
What is the SMILES notation for 1-(6-hydroxy-2-imino-1,3-benzothiazol-3-yl)ethanone?
The canonical SMILES for 1-(6-hydroxy-2-imino-1,3-benzothiazol-3-yl)ethanone is [H]/N=c1\sc2cc(O)ccc2n1C(C)=O.
What is the InChIKey of 1-(6-hydroxy-2-imino-1,3-benzothiazol-3-yl)ethanone?
The InChIKey is TXRNCSGCLUMIJD-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-5(12)11-7-3-2-6(13)4-8(7)14-9(11)10/h2-4,10,13H,1H3/b10-9-.
What are the key properties of 1-(6-hydroxy-2-imino-1,3-benzothiazol-3-yl)ethanone?
1-(6-hydroxy-2-imino-1,3-benzothiazol-3-yl)ethanone has a molecular weight of 208.24 g/mol, XLogP of 1.55, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-2-imino-1,3-benzothiazol-3-yl)ethanone is sourced from PubChem (CID 59776993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).