[2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C22H15NO4S — CID 7936360

IUPAC[2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(Oc1ccccc1-c1nc2ccccc2s1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C22H15NO4S/c24-22(19-13-25-17-10-4-5-11-18(17)26-19)27-16-9-3-1-7-14(16)21-23-15-8-2-6-12-20(15)28-21/h1-12,19H,13H2/t19-/m1/s1
InChIKeyAUCSSGONOVHEMY-LJQANCHMSA-N
MW389.43 g/mol
LogP4.71
Rot. Bonds3

About [2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7936360) has the molecular formula C22H15NO4S and a molecular weight of 389.43 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID7936360
Molecular FormulaC22H15NO4S
Molecular Weight389.43 g/mol
Exact Mass389.07
IUPAC Name[2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(Oc1ccccc1-c1nc2ccccc2s1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C22H15NO4S/c24-22(19-13-25-17-10-4-5-11-18(17)26-19)27-16-9-3-1-7-14(16)21-23-15-8-2-6-12-20(15)28-21/h1-12,19H,13H2/t19-/m1/s1
InChIKeyAUCSSGONOVHEMY-LJQANCHMSA-N
XLogP4.71
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4604908
[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8897195
[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 25484143
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18580115
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile
CID 2112293
[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
CID 7936337
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
(3R)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41102791
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9206239
2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole
CID 23289243
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 42904629

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7936360) is [2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(Oc1ccccc1-c1nc2ccccc2s1)[C@H]1COc2ccccc2O1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is AUCSSGONOVHEMY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H15NO4S/c24-22(19-13-25-17-10-4-5-11-18(17)26-19)27-16-9-3-1-7-14(16)21-23-15-8-2-6-12-20(15)28-21/h1-12,19H,13H2/t19-/m1/s1.
What are the key properties of [2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7936360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).