1,3-benzothiazine-2,4-dione

C8H5NO2S — CID 3499793

IUPAC1,3-benzothiazine-2,4-dione
SMILESO=c1[nH]c(=O)c2ccccc2s1
InChIInChI=1S/C8H5NO2S/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)
InChIKeyIZQGCATXOBZJQL-UHFFFAOYSA-N
MW179.20 g/mol
LogP0.95
Rot. Bonds

About 1,3-benzothiazine-2,4-dione

1,3-benzothiazine-2,4-dione (PubChem CID 3499793) has the molecular formula C8H5NO2S and a molecular weight of 179.20 g/mol. Its IUPAC name is 1,3-benzothiazine-2,4-dione.

Molecular Properties

Compound Name1,3-benzothiazine-2,4-dione
PubChem CID3499793
Molecular FormulaC8H5NO2S
Molecular Weight179.20 g/mol
Exact Mass179.00
IUPAC Name1,3-benzothiazine-2,4-dione
SMILESO=c1[nH]c(=O)c2ccccc2s1
InChIInChI=1S/C8H5NO2S/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)
InChIKeyIZQGCATXOBZJQL-UHFFFAOYSA-N
XLogP0.95
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(Z)-2-(4-Oxo-3,4-dihydro-2h-benzo[e][1,3]thiazin-2-ylidene)acetonitrile
CID 2396387
3-(2-fluorobenzyl)-2H-1,3-benzothiazine-2,4(3H)-dione
CID 3418935
3-(4-methylbenzyl)-2H-1,3-benzothiazine-2,4(3H)-dione
CID 3716809
3-(2-methoxyethyl)-2H-1,3-benzothiazine-2,4(3H)-dione
CID 5152763
2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide
CID 2801937
2H-1,3-Benzothiazine-2,4(3H)-dione, 3-(2-(dimethylamino)ethyl)-, hydrochloride
CID 3067554
2H-1,3-Benzothiazine-2,4(3H)-dione, 3-(3-(dimethylamino)propyl)-, hydrochloride
CID 3067556
2H-1,3-Benzothiazine-2,4(3H)-dione, 3-(2-(diethylamino)ethyl)-, hydrochloride
CID 3067558
3,4-dihydro-2H-1lambda6,3-benzothiazine-1,1,4-trione
CID 3432447
3-amino-2-imino-3,4-dihydro-2H-1,3-benzothiazin-4-one
CID 14199095
2-thioxo-2,3-dihydro-4H-1,3-benzothiazin-4-one
CID 786880
N-tert-butyl-2-methylsulfanylbenzamide
CID 967733

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazine-2,4-dione?
The IUPAC name of 1,3-benzothiazine-2,4-dione (CID 3499793) is 1,3-benzothiazine-2,4-dione.
What is the SMILES notation for 1,3-benzothiazine-2,4-dione?
The canonical SMILES for 1,3-benzothiazine-2,4-dione is O=c1[nH]c(=O)c2ccccc2s1.
What is the InChIKey of 1,3-benzothiazine-2,4-dione?
The InChIKey is IZQGCATXOBZJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2S/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11).
What are the key properties of 1,3-benzothiazine-2,4-dione?
1,3-benzothiazine-2,4-dione has a molecular weight of 179.20 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazine-2,4-dione is sourced from PubChem (CID 3499793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).