3-methylidene-1,2-benzothiazol-2-ide 1,1-dioxide

C8H6NO2S- — CID 138967916

IUPAC3-methylidene-1,2-benzothiazol-2-ide 1,1-dioxide
SMILESC=C1[N-]S(=O)(=O)c2ccccc21
InChIInChI=1S/C8H6NO2S/c1-6-7-4-2-3-5-8(7)12(10,11)9-6/h2-5H,1H2/q-1
InChIKeyYAEZGVYLUVYIFQ-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.73
Rot. Bonds

About 3-methylidene-1,2-benzothiazol-2-ide 1,1-dioxide

3-methylidene-1,2-benzothiazol-2-ide 1,1-dioxide (PubChem CID 138967916) has the molecular formula C8H6NO2S- and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-methylidene-1,2-benzothiazol-2-ide 1,1-dioxide.

Molecular Properties

Compound Name3-methylidene-1,2-benzothiazol-2-ide 1,1-dioxide
PubChem CID138967916
Molecular FormulaC8H6NO2S-
Molecular Weight180.21 g/mol
Exact Mass180.01
IUPAC Name3-methylidene-1,2-benzothiazol-2-ide 1,1-dioxide
SMILESC=C1[N-]S(=O)(=O)c2ccccc21
InChIInChI=1S/C8H6NO2S/c1-6-7-4-2-3-5-8(7)12(10,11)9-6/h2-5H,1H2/q-1
InChIKeyYAEZGVYLUVYIFQ-UHFFFAOYSA-N
XLogP1.73
TPSA48.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

calcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one
CID 23719498
ethane;methane;2-methylidene-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide
CID 160601575
sodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one
CID 159748786
2,1lambda6,3lambda6-benzoxadithiole 1,1,3,3-tetraoxide
CID 613180
dizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride
CID 135584796
zinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide)
CID 135462979
sodium 1,1-dioxo-1,2-benzothiazol-3-olate
CID 23675258
potassium 1,1-dioxo-1,2-benzothiazol-3-olate
CID 23694166
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
carbanide;dibenzothiophene 5,5-dioxide;ethane;tricosakis(yttrium)
CID 158868960
sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 18324648
tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1,2-benzothiazol-2-ide 1,1-dioxide?
The IUPAC name of 3-methylidene-1,2-benzothiazol-2-ide 1,1-dioxide (CID 138967916) is 3-methylidene-1,2-benzothiazol-2-ide 1,1-dioxide.
What is the SMILES notation for 3-methylidene-1,2-benzothiazol-2-ide 1,1-dioxide?
The canonical SMILES for 3-methylidene-1,2-benzothiazol-2-ide 1,1-dioxide is C=C1[N-]S(=O)(=O)c2ccccc21.
What is the InChIKey of 3-methylidene-1,2-benzothiazol-2-ide 1,1-dioxide?
The InChIKey is YAEZGVYLUVYIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6NO2S/c1-6-7-4-2-3-5-8(7)12(10,11)9-6/h2-5H,1H2/q-1.
What are the key properties of 3-methylidene-1,2-benzothiazol-2-ide 1,1-dioxide?
3-methylidene-1,2-benzothiazol-2-ide 1,1-dioxide has a molecular weight of 180.21 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1,2-benzothiazol-2-ide 1,1-dioxide is sourced from PubChem (CID 138967916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).