1,3-benzothiazole-4,5-dione

C7H3NO2S — CID 22021687

IUPAC1,3-benzothiazole-4,5-dione
SMILESO=C1C=Cc2scnc2C1=O
InChIInChI=1S/C7H3NO2S/c9-4-1-2-5-6(7(4)10)8-3-11-5/h1-3H
InChIKeyBTVLKBLVIXQXLB-UHFFFAOYSA-N
MW165.17 g/mol
LogP0.92
Rot. Bonds

About 1,3-benzothiazole-4,5-dione

1,3-benzothiazole-4,5-dione (PubChem CID 22021687) has the molecular formula C7H3NO2S and a molecular weight of 165.17 g/mol. Its IUPAC name is 1,3-benzothiazole-4,5-dione.

Molecular Properties

Compound Name1,3-benzothiazole-4,5-dione
PubChem CID22021687
Molecular FormulaC7H3NO2S
Molecular Weight165.17 g/mol
Exact Mass164.99
IUPAC Name1,3-benzothiazole-4,5-dione
SMILESO=C1C=Cc2scnc2C1=O
InChIInChI=1S/C7H3NO2S/c9-4-1-2-5-6(7(4)10)8-3-11-5/h1-3H
InChIKeyBTVLKBLVIXQXLB-UHFFFAOYSA-N
XLogP0.92
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-5-methylidene-1,3-benzothiazol-4-imine oxide
CID 94044671
5-methoxy-1,3-benzothiazole-4,7-dione
CID 67392986
pyrrolo[3,4-d][1,3]thiazole-4,6-dione
CID 18442733
6H-cyclohepta[d][1,3]thiazole
CID 123772750
4-(2-fluorophenyl)-5-methyl-1,3-thiazole
CID 67275565
4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine
CID 123945882
13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287637
6-methylcyclohepta[d][1,3]thiazole-6-carbaldehyde
CID 143058959
4-hydroxy-5-(2-methylpropanoyl)-1,3-thiazin-6-one
CID 164745589
4,5-dihydro-[1,3]thiazolo[4,5-b]pyridine
CID 163517288
13-methyl-17-(13-methyl-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yl)-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene
CID 138482145
5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde
CID 86652201

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole-4,5-dione?
The IUPAC name of 1,3-benzothiazole-4,5-dione (CID 22021687) is 1,3-benzothiazole-4,5-dione.
What is the SMILES notation for 1,3-benzothiazole-4,5-dione?
The canonical SMILES for 1,3-benzothiazole-4,5-dione is O=C1C=Cc2scnc2C1=O.
What is the InChIKey of 1,3-benzothiazole-4,5-dione?
The InChIKey is BTVLKBLVIXQXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3NO2S/c9-4-1-2-5-6(7(4)10)8-3-11-5/h1-3H.
What are the key properties of 1,3-benzothiazole-4,5-dione?
1,3-benzothiazole-4,5-dione has a molecular weight of 165.17 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole-4,5-dione is sourced from PubChem (CID 22021687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).