4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol

C14H13NO3S — CID 510585

IUPAC4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol
SMILESCN1C(c2ccc(O)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H13NO3S/c1-15-14(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)19(15,17)18/h2-9,14,16H,1H3
InChIKeyRVUSNJHQKZUJCT-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.12
Rot. Bonds1

About 4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol

4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol (PubChem CID 510585) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol.

Molecular Properties

Compound Name4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol
PubChem CID510585
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol
SMILESCN1C(c2ccc(O)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H13NO3S/c1-15-14(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)19(15,17)18/h2-9,14,16H,1H3
InChIKeyRVUSNJHQKZUJCT-UHFFFAOYSA-N
XLogP2.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol 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 4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol?
The IUPAC name of 4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol (CID 510585) is 4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol.
What is the SMILES notation for 4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol?
The canonical SMILES for 4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol is CN1C(c2ccc(O)cc2)c2ccccc2S1(=O)=O.
What is the InChIKey of 4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol?
The InChIKey is RVUSNJHQKZUJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-15-14(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)19(15,17)18/h2-9,14,16H,1H3.
What are the key properties of 4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol?
4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol has a molecular weight of 275.33 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol is sourced from PubChem (CID 510585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).