2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one

C16H13NO3S — CID 123362665

IUPAC2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1-c1ccc(C2OCCO2)cc1
InChIInChI=1S/C16H13NO3S/c18-15-13-3-1-2-4-14(13)21-17(15)12-7-5-11(6-8-12)16-19-9-10-20-16/h1-8,16H,9-10H2
InChIKeyJAGDPMQISKEIPY-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.10
Rot. Bonds2

About 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one

2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one (PubChem CID 123362665) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one
PubChem CID123362665
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1-c1ccc(C2OCCO2)cc1
InChIInChI=1S/C16H13NO3S/c18-15-13-3-1-2-4-14(13)21-17(15)12-7-5-11(6-8-12)16-19-9-10-20-16/h1-8,16H,9-10H2
InChIKeyJAGDPMQISKEIPY-UHFFFAOYSA-N
XLogP3.10
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one (CID 123362665) is 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1-c1ccc(C2OCCO2)cc1.
What is the InChIKey of 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one?
The InChIKey is JAGDPMQISKEIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c18-15-13-3-1-2-4-14(13)21-17(15)12-7-5-11(6-8-12)16-19-9-10-20-16/h1-8,16H,9-10H2.
What are the key properties of 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one?
2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one has a molecular weight of 299.35 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 123362665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).