2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol

C16H17NO3S — CID 16746534

IUPAC2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol
SMILESO=S1(=O)c2ccccc2C(CCO)N1Cc1ccccc1
InChIInChI=1S/C16H17NO3S/c18-11-10-15-14-8-4-5-9-16(14)21(19,20)17(15)12-13-6-2-1-3-7-13/h1-9,15,18H,10-12H2
InChIKeyDMMRQGSVRLGIML-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.31
Rot. Bonds4

About 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol

2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol (PubChem CID 16746534) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol.

Molecular Properties

Compound Name2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol
PubChem CID16746534
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol
SMILESO=S1(=O)c2ccccc2C(CCO)N1Cc1ccccc1
InChIInChI=1S/C16H17NO3S/c18-11-10-15-14-8-4-5-9-16(14)21(19,20)17(15)12-13-6-2-1-3-7-13/h1-9,15,18H,10-12H2
InChIKeyDMMRQGSVRLGIML-UHFFFAOYSA-N
XLogP2.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol?
The IUPAC name of 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol (CID 16746534) is 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol.
What is the SMILES notation for 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol?
The canonical SMILES for 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol is O=S1(=O)c2ccccc2C(CCO)N1Cc1ccccc1.
What is the InChIKey of 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol?
The InChIKey is DMMRQGSVRLGIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c18-11-10-15-14-8-4-5-9-16(14)21(19,20)17(15)12-13-6-2-1-3-7-13/h1-9,15,18H,10-12H2.
What are the key properties of 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol?
2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol has a molecular weight of 303.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol is sourced from PubChem (CID 16746534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).