5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

C12H12N2O4S2 — CID 65171374

IUPAC5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CC(c2nc3ccccc3s2)N1
InChIInChI=1S/C12H12N2O4S2/c15-12(16)9-6-20(17,18)5-8(13-9)11-14-7-3-1-2-4-10(7)19-11/h1-4,8-9,13H,5-6H2,(H,15,16)
InChIKeyHASZSZMQILTBJZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.81
Rot. Bonds2

About 5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 65171374) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
PubChem CID65171374
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CC(c2nc3ccccc3s2)N1
InChIInChI=1S/C12H12N2O4S2/c15-12(16)9-6-20(17,18)5-8(13-9)11-14-7-3-1-2-4-10(7)19-11/h1-4,8-9,13H,5-6H2,(H,15,16)
InChIKeyHASZSZMQILTBJZ-UHFFFAOYSA-N
XLogP0.81
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
CID 114911167
cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 51674035
(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 66838715
3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide
CID 66218429
5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
CID 65171322
3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551576
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 41321083
2-(2,3-dihydro-1H-indol-2-yl)-1,3-benzothiazole
CID 43196878
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 41167070
2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole
CID 15442374
(3R)-3-(1,3-benzothiazol-2-yl)morpholine
CID 96788923
2-(3-methyloxiran-2-yl)-1,3-benzothiazole
CID 72744188

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (CID 65171374) is 5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is O=C(O)C1CS(=O)(=O)CC(c2nc3ccccc3s2)N1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The InChIKey is HASZSZMQILTBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c15-12(16)9-6-20(17,18)5-8(13-9)11-14-7-3-1-2-4-10(7)19-11/h1-4,8-9,13H,5-6H2,(H,15,16).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 65171374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).