5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine

C13H18BrNS — CID 84644577

IUPAC5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCc1cc(Br)c2c(c1)SC(C(C)(C)C)CN2
InChIInChI=1S/C13H18BrNS/c1-8-5-9(14)12-10(6-8)16-11(7-15-12)13(2,3)4/h5-6,11,15H,7H2,1-4H3
InChIKeyGKWZFSJIDKUOQM-UHFFFAOYSA-N
MW300.27 g/mol
LogP4.69
Rot. Bonds

About 5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine

5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 84644577) has the molecular formula C13H18BrNS and a molecular weight of 300.27 g/mol. Its IUPAC name is 5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID84644577
Molecular FormulaC13H18BrNS
Molecular Weight300.27 g/mol
Exact Mass299.03
IUPAC Name5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCc1cc(Br)c2c(c1)SC(C(C)(C)C)CN2
InChIInChI=1S/C13H18BrNS/c1-8-5-9(14)12-10(6-8)16-11(7-15-12)13(2,3)4/h5-6,11,15H,7H2,1-4H3
InChIKeyGKWZFSJIDKUOQM-UHFFFAOYSA-N
XLogP4.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine with MolForge

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

Launch Full Analysis

Related Compounds

2-tert-butyl-5-methoxy-8-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84634448
2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine
CID 84630156
8-bromo-2-tert-butyl-6-methyl-1,2,3,4-tetrahydroquinoline
CID 132589602
1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine
CID 84644644
2-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine
CID 84644643
5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84646356
7-bromo-5-methyl-2,3-dihydro-1H-indole
CID 16789330
7-bromo-3-(4-tert-butylcyclohexyl)-5-fluoro-2,3-dihydro-1H-indole
CID 106986130
2-(2-bromo-4,6-dimethylphenyl)propan-2-amine
CID 84801577
(5-bromo-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 143663551
3-(2,2-dimethylpropyl)-5,7-dimethyl-2,3-dihydro-1H-indole
CID 106985792
5-bromo-1,7-dimethyl-3,4-dihydroquinoxalin-2-one
CID 84635544

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of 5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine (CID 84644577) is 5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for 5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for 5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine is Cc1cc(Br)c2c(c1)SC(C(C)(C)C)CN2.
What is the InChIKey of 5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is GKWZFSJIDKUOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-8-5-9(14)12-10(6-8)16-11(7-15-12)13(2,3)4/h5-6,11,15H,7H2,1-4H3.
What are the key properties of 5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine?
5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 300.27 g/mol, XLogP of 4.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-tert-butyl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 84644577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).