N-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide

C8H6N2O2S — CID 94044671

IUPACN-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide
SMILESC=C1C=Cc2scnc2/C1=[N+](/[O-])O
InChIInChI=1S/C8H6N2O2S/c1-5-2-3-6-7(9-4-13-6)8(5)10(11)12/h2-4H,1H2,(H,11,12)
InChIKeyRQVNIMYMMHTASO-UHFFFAOYSA-N
MW194.22 g/mol
LogP1.41
Rot. Bonds

About N-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide

N-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide (PubChem CID 94044671) has the molecular formula C8H6N2O2S and a molecular weight of 194.22 g/mol. Its IUPAC name is N-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide.

Molecular Properties

Compound NameN-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide
PubChem CID94044671
Molecular FormulaC8H6N2O2S
Molecular Weight194.22 g/mol
Exact Mass194.01
IUPAC NameN-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide
SMILESC=C1C=Cc2scnc2/C1=[N+](/[O-])O
InChIInChI=1S/C8H6N2O2S/c1-5-2-3-6-7(9-4-13-6)8(5)10(11)12/h2-4H,1H2,(H,11,12)
InChIKeyRQVNIMYMMHTASO-UHFFFAOYSA-N
XLogP1.41
TPSA59.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide?
The IUPAC name of N-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide (CID 94044671) is N-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide.
What is the SMILES notation for N-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide?
The canonical SMILES for N-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide is C=C1C=Cc2scnc2/C1=[N+](/[O-])O.
What is the InChIKey of N-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide?
The InChIKey is RQVNIMYMMHTASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c1-5-2-3-6-7(9-4-13-6)8(5)10(11)12/h2-4H,1H2,(H,11,12).
What are the key properties of N-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide?
N-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide has a molecular weight of 194.22 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide is sourced from PubChem (CID 94044671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).