2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol

C16H16NO2S- — CID 88643076

IUPAC2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol
SMILESCC1c2ccccc2SC(C)(c2ccccc2O)N1[O-]
InChIInChI=1S/C16H16NO2S/c1-11-12-7-3-6-10-15(12)20-16(2,17(11)19)13-8-4-5-9-14(13)18/h3-11,18H,1-2H3/q-1
InChIKeyIKSMXESLPFBTGT-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.23
Rot. Bonds1

About 2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol

2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol (PubChem CID 88643076) has the molecular formula C16H16NO2S- and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol.

Molecular Properties

Compound Name2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol
PubChem CID88643076
Molecular FormulaC16H16NO2S-
Molecular Weight286.38 g/mol
Exact Mass286.09
IUPAC Name2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol
SMILESCC1c2ccccc2SC(C)(c2ccccc2O)N1[O-]
InChIInChI=1S/C16H16NO2S/c1-11-12-7-3-6-10-15(12)20-16(2,17(11)19)13-8-4-5-9-14(13)18/h3-11,18H,1-2H3/q-1
InChIKeyIKSMXESLPFBTGT-UHFFFAOYSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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CID 67547990
(2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol
CID 56950484
(2R,3aR,9bR)-2,4,4-trimethyl-2,3,3a,9b-tetrahydrothiochromeno[4,3-b]furan
CID 101222026
1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)ethanol
CID 66436316
11,11-dimethyl-4b,10a-dihydrobenzo[b]fluorene
CID 163424311
2-chloro-1,3,3-trimethyl-1,2-dihydroindene
CID 139835399
(1S,2S,3R)-1,2,3-trimethyl-2,3-dihydroinden-1-ol
CID 100995671
4-[(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)amino]phenol
CID 43742644
N,4,4-trimethyl-2,3-dihydro-1H-naphthalen-1-amine
CID 43147302
1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalene-2-carboxylic acid
CID 66351408
(4aR,9bR)-4a-methyl-2,3,4,9b-tetrahydro-1H-[1]benzothiolo[3,2-b]pyridine
CID 59542445
(1S,2S)-2,3,3-trimethyl-1-(trideuteriomethyl)-1,2-dihydroindene
CID 102270310

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol?
The IUPAC name of 2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol (CID 88643076) is 2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol.
What is the SMILES notation for 2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol?
The canonical SMILES for 2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol is CC1c2ccccc2SC(C)(c2ccccc2O)N1[O-].
What is the InChIKey of 2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol?
The InChIKey is IKSMXESLPFBTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO2S/c1-11-12-7-3-6-10-15(12)20-16(2,17(11)19)13-8-4-5-9-14(13)18/h3-11,18H,1-2H3/q-1.
What are the key properties of 2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol?
2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol has a molecular weight of 286.38 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol is sourced from PubChem (CID 88643076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).