2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid

C11H15N3O4S3 — CID 174606283

IUPAC2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid
SMILESNSC1(C2CNCCO2)Nc2c(cccc2S(=O)(=O)O)S1
InChIInChI=1S/C11H15N3O4S3/c12-20-11(9-6-13-4-5-18-9)14-10-7(19-11)2-1-3-8(10)21(15,16)17/h1-3,9,13-14H,4-6,12H2,(H,15,16,17)
InChIKeyMSEIDKXQLVWGSO-UHFFFAOYSA-N
MW349.46 g/mol
LogP0.70
Rot. Bonds3

About 2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid

2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid (PubChem CID 174606283) has the molecular formula C11H15N3O4S3 and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid.

Molecular Properties

Compound Name2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid
PubChem CID174606283
Molecular FormulaC11H15N3O4S3
Molecular Weight349.46 g/mol
Exact Mass349.02
IUPAC Name2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid
SMILESNSC1(C2CNCCO2)Nc2c(cccc2S(=O)(=O)O)S1
InChIInChI=1S/C11H15N3O4S3/c12-20-11(9-6-13-4-5-18-9)14-10-7(19-11)2-1-3-8(10)21(15,16)17/h1-3,9,13-14H,4-6,12H2,(H,15,16,17)
InChIKeyMSEIDKXQLVWGSO-UHFFFAOYSA-N
XLogP0.70
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylmorpholine;2-propan-2-ylbenzenesulfonic acid
CID 19828074
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-morpholin-2-ylmethanone
CID 119686787
2-(morpholin-2-ylmethylamino)benzenesulfonamide
CID 113287209
2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine
CID 21417400
1-[(2R)-morpholin-2-yl]cyclopropan-1-ol;hydrochloride
CID 172915716
2-(benzenesulfonyl)morpholine
CID 19848023
2-[[2-(trifluoromethylsulfonyl)phenoxy]methyl]morpholine
CID 114468909
2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]morpholine
CID 116874029
1-morpholin-2-yl-4-phenylcyclohexa-2,4-dien-1-amine
CID 174711228
ethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine
CID 86738336
2-(benzenesulfinyl)morpholine
CID 174861338
(2R)-morpholine-2-carboxamide
CID 51600069

Frequently Asked Questions

What is the IUPAC name of 2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid?
The IUPAC name of 2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid (CID 174606283) is 2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid.
What is the SMILES notation for 2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid?
The canonical SMILES for 2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid is NSC1(C2CNCCO2)Nc2c(cccc2S(=O)(=O)O)S1.
What is the InChIKey of 2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid?
The InChIKey is MSEIDKXQLVWGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S3/c12-20-11(9-6-13-4-5-18-9)14-10-7(19-11)2-1-3-8(10)21(15,16)17/h1-3,9,13-14H,4-6,12H2,(H,15,16,17).
What are the key properties of 2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid?
2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid has a molecular weight of 349.46 g/mol, XLogP of 0.70, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid is sourced from PubChem (CID 174606283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).