1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one

C13H9NO2S2 — CID 134612954

IUPAC1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=S)N1c1ccccc1
InChIInChI=1S/C13H9NO2S2/c15-13-11-8-4-5-9-12(11)18(16,17)14(13)10-6-2-1-3-7-10/h1-9H
InChIKeyPBLCINWUOADHAN-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.37
Rot. Bonds1

About 1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one

1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one (PubChem CID 134612954) has the molecular formula C13H9NO2S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one
PubChem CID134612954
Molecular FormulaC13H9NO2S2
Molecular Weight275.35 g/mol
Exact Mass275.01
IUPAC Name1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=S)N1c1ccccc1
InChIInChI=1S/C13H9NO2S2/c15-13-11-8-4-5-9-12(11)18(16,17)14(13)10-6-2-1-3-7-10/h1-9H
InChIKeyPBLCINWUOADHAN-UHFFFAOYSA-N
XLogP2.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
CID 627605
3-oxo-3,4-diphenyl-3λ6-thia-2,4-diazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-5-one
CID 132575554
2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 569566
2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 971231
2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 22095886
4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
CID 117003940
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
CID 170564791
CID 170564791
1,1-dioxo-2-quinolin-2-yl-1,2-benzothiazol-3-one
CID 162419792
1,1-dioxo-2-(2-phenylpropan-2-yl)-1,2-benzothiazol-3-one
CID 101062960
1,1-dioxo-2-(2-trimethylsilylethyl)-1,2-benzothiazol-3-one
CID 54112946
2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid
CID 10663280

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one?
The IUPAC name of 1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one (CID 134612954) is 1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one.
What is the SMILES notation for 1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one?
The canonical SMILES for 1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=S)N1c1ccccc1.
What is the InChIKey of 1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one?
The InChIKey is PBLCINWUOADHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S2/c15-13-11-8-4-5-9-12(11)18(16,17)14(13)10-6-2-1-3-7-10/h1-9H.
What are the key properties of 1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one?
1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one has a molecular weight of 275.35 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one is sourced from PubChem (CID 134612954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).