O-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate

C12H12BrNO2S2 — CID 87233758

IUPACO-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate
SMILESCCOC(=S)C(C)Oc1ccc2nc(Br)sc2c1
InChIInChI=1S/C12H12BrNO2S2/c1-3-15-11(17)7(2)16-8-4-5-9-10(6-8)18-12(13)14-9/h4-7H,3H2,1-2H3
InChIKeyCCURTCXSUWCMMA-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.19
Rot. Bonds4

About O-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate

O-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate (PubChem CID 87233758) has the molecular formula C12H12BrNO2S2 and a molecular weight of 346.27 g/mol. Its IUPAC name is O-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate.

Molecular Properties

Compound NameO-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate
PubChem CID87233758
Molecular FormulaC12H12BrNO2S2
Molecular Weight346.27 g/mol
Exact Mass344.95
IUPAC NameO-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate
SMILESCCOC(=S)C(C)Oc1ccc2nc(Br)sc2c1
InChIInChI=1S/C12H12BrNO2S2/c1-3-15-11(17)7(2)16-8-4-5-9-10(6-8)18-12(13)14-9/h4-7H,3H2,1-2H3
InChIKeyCCURTCXSUWCMMA-UHFFFAOYSA-N
XLogP4.19
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate?
The IUPAC name of O-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate (CID 87233758) is O-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate.
What is the SMILES notation for O-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate?
The canonical SMILES for O-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate is CCOC(=S)C(C)Oc1ccc2nc(Br)sc2c1.
What is the InChIKey of O-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate?
The InChIKey is CCURTCXSUWCMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S2/c1-3-15-11(17)7(2)16-8-4-5-9-10(6-8)18-12(13)14-9/h4-7H,3H2,1-2H3.
What are the key properties of O-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate?
O-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate has a molecular weight of 346.27 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate is sourced from PubChem (CID 87233758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).