2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine

C16H14N2O2S2 — CID 134085528

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(SCC3COc4ccccc4O3)sc2c1
InChIInChI=1S/C16H14N2O2S2/c17-10-5-6-12-15(7-10)22-16(18-12)21-9-11-8-19-13-3-1-2-4-14(13)20-11/h1-7,11H,8-9,17H2
InChIKeySABXYADPPUNMLH-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.81
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine (PubChem CID 134085528) has the molecular formula C16H14N2O2S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
PubChem CID134085528
Molecular FormulaC16H14N2O2S2
Molecular Weight330.43 g/mol
Exact Mass330.05
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(SCC3COc4ccccc4O3)sc2c1
InChIInChI=1S/C16H14N2O2S2/c17-10-5-6-12-15(7-10)22-16(18-12)21-9-11-8-19-13-3-1-2-4-14(13)20-11/h1-7,11H,8-9,17H2
InChIKeySABXYADPPUNMLH-UHFFFAOYSA-N
XLogP3.81
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7472644
2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
CID 61357492
2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine
CID 103137131
6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyridin-3-amine
CID 43301150
2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine
CID 64532760
2-[2-(oxolan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-amine
CID 65166408
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine
CID 106678680
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
CID 61359229
2-butylsulfanyl-1,3-benzothiazol-6-amine
CID 3101507
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 4879372
3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 57063491
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole
CID 4592616

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine (CID 134085528) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine is Nc1ccc2nc(SCC3COc4ccccc4O3)sc2c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine?
The InChIKey is SABXYADPPUNMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S2/c17-10-5-6-12-15(7-10)22-16(18-12)21-9-11-8-19-13-3-1-2-4-14(13)20-11/h1-7,11H,8-9,17H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine has a molecular weight of 330.43 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 134085528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).