2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline

C14H12N2O3S — CID 61314004

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline
SMILESCc1ccc(OC2=NS(=O)(=O)c3ccccc32)c(N)c1
InChIInChI=1S/C14H12N2O3S/c1-9-6-7-12(11(15)8-9)19-14-10-4-2-3-5-13(10)20(17,18)16-14/h2-8H,15H2,1H3
InChIKeyODEWYSQHFVRXAN-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.11
Rot. Bonds1

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline (PubChem CID 61314004) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline
PubChem CID61314004
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline
SMILESCc1ccc(OC2=NS(=O)(=O)c3ccccc32)c(N)c1
InChIInChI=1S/C14H12N2O3S/c1-9-6-7-12(11(15)8-9)19-14-10-4-2-3-5-13(10)20(17,18)16-14/h2-8H,15H2,1H3
InChIKeyODEWYSQHFVRXAN-UHFFFAOYSA-N
XLogP2.11
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline
CID 43364043
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline
CID 43364002
3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide
CID 71319120
(1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid
CID 164680331
3-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide
CID 14765032
5-methyl-2-naphthalen-2-yloxyaniline
CID 26189514
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline
CID 829194
2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline
CID 67411083
3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide
CID 67576811
3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide
CID 689398
[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea
CID 168532831
N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 79107428

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline (CID 61314004) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline is Cc1ccc(OC2=NS(=O)(=O)c3ccccc32)c(N)c1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline?
The InChIKey is ODEWYSQHFVRXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9-6-7-12(11(15)8-9)19-14-10-4-2-3-5-13(10)20(17,18)16-14/h2-8H,15H2,1H3.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline has a molecular weight of 288.33 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-5-methylaniline is sourced from PubChem (CID 61314004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).