2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one

C17H17NO6S — CID 2884971

IUPAC2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(OCC(O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C17H17NO6S/c1-23-13-6-8-14(9-7-13)24-11-12(19)10-18-17(20)15-4-2-3-5-16(15)25(18,21)22/h2-9,12,19H,10-11H2,1H3
InChIKeyGTGTWNMVIRAIAQ-UHFFFAOYSA-N
MW363.39 g/mol
LogP1.28
Rot. Bonds6

About 2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2884971) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2884971
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(OCC(O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C17H17NO6S/c1-23-13-6-8-14(9-7-13)24-11-12(19)10-18-17(20)15-4-2-3-5-16(15)25(18,21)22/h2-9,12,19H,10-11H2,1H3
InChIKeyGTGTWNMVIRAIAQ-UHFFFAOYSA-N
XLogP1.28
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 2884971) is 2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1ccc(OCC(O)CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is GTGTWNMVIRAIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-23-13-6-8-14(9-7-13)24-11-12(19)10-18-17(20)15-4-2-3-5-16(15)25(18,21)22/h2-9,12,19H,10-11H2,1H3.
What are the key properties of 2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 363.39 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2884971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).