[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C18H13NO4S — CID 8897195

IUPAC[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(Oc1ccccc1-c1nc2ccccc2s1)C1=COCCO1
InChIInChI=1S/C18H13NO4S/c20-18(15-11-21-9-10-22-15)23-14-7-3-1-5-12(14)17-19-13-6-2-4-8-16(13)24-17/h1-8,11H,9-10H2
InChIKeyZPEANLZJQBSARR-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.76
Rot. Bonds3

About [2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 8897195) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID8897195
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(Oc1ccccc1-c1nc2ccccc2s1)C1=COCCO1
InChIInChI=1S/C18H13NO4S/c20-18(15-11-21-9-10-22-15)23-14-7-3-1-5-12(14)17-19-13-6-2-4-8-16(13)24-17/h1-8,11H,9-10H2
InChIKeyZPEANLZJQBSARR-UHFFFAOYSA-N
XLogP3.76
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.76
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

[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
CID 7936337
[2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7936360
N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 2314694
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
[2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate
CID 122207005
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
[2-(1,3-benzothiazol-2-yl)phenyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 75404025
[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401
[2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate
CID 7936346
[2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7718933
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid
CID 79357409
2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc
CID 143715432

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 8897195) is [2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(Oc1ccccc1-c1nc2ccccc2s1)C1=COCCO1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is ZPEANLZJQBSARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S/c20-18(15-11-21-9-10-22-15)23-14-7-3-1-5-12(14)17-19-13-6-2-4-8-16(13)24-17/h1-8,11H,9-10H2.
What are the key properties of [2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 339.37 g/mol, XLogP of 3.76, 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] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 8897195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).