3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one

C11H8ClNO2S2 — CID 2997986

IUPAC3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one
SMILESO=C1OCCC1Sc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H8ClNO2S2/c12-6-1-2-8-7(5-6)13-11(16-8)17-9-3-4-15-10(9)14/h1-2,5,9H,3-4H2
InChIKeyZQIWAOVZVKUHEB-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.36
Rot. Bonds2

About 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one

3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one (PubChem CID 2997986) has the molecular formula C11H8ClNO2S2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one
PubChem CID2997986
Molecular FormulaC11H8ClNO2S2
Molecular Weight285.78 g/mol
Exact Mass284.97
IUPAC Name3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one
SMILESO=C1OCCC1Sc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H8ClNO2S2/c12-6-1-2-8-7(5-6)13-11(16-8)17-9-3-4-15-10(9)14/h1-2,5,9H,3-4H2
InChIKeyZQIWAOVZVKUHEB-UHFFFAOYSA-N
XLogP3.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one?
The IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one (CID 2997986) is 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one is O=C1OCCC1Sc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one?
The InChIKey is ZQIWAOVZVKUHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S2/c12-6-1-2-8-7(5-6)13-11(16-8)17-9-3-4-15-10(9)14/h1-2,5,9H,3-4H2.
What are the key properties of 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one?
3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one has a molecular weight of 285.78 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one is sourced from PubChem (CID 2997986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).