2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid

C15H21NO2S — CID 84642609

IUPAC2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
SMILESCC1CN(CC(=O)O)c2ccc(C(C)(C)C)cc2S1
InChIInChI=1S/C15H21NO2S/c1-10-8-16(9-14(17)18)12-6-5-11(15(2,3)4)7-13(12)19-10/h5-7,10H,8-9H2,1-4H3,(H,17,18)
InChIKeyJULGBBPINROGGO-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.37
Rot. Bonds2

About 2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid

2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid (PubChem CID 84642609) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
PubChem CID84642609
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
SMILESCC1CN(CC(=O)O)c2ccc(C(C)(C)C)cc2S1
InChIInChI=1S/C15H21NO2S/c1-10-8-16(9-14(17)18)12-6-5-11(15(2,3)4)7-13(12)19-10/h5-7,10H,8-9H2,1-4H3,(H,17,18)
InChIKeyJULGBBPINROGGO-UHFFFAOYSA-N
XLogP3.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
CID 84639964
2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
CID 84628879
2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82142560
N,N-diethyl-2-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
CID 46352636
2-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84629693
1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 92875216
2-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(4-methylphenyl)acetamide
CID 92875307
N-cycloheptyl-2-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]acetamide
CID 92713130
N-(2,4-dimethylphenyl)-2-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]acetamide
CID 92875277
N-(3-chlorophenyl)-2-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]acetamide
CID 92875244
3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine
CID 84644616
2-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 46352640

Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid?
The IUPAC name of 2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid (CID 84642609) is 2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid.
What is the SMILES notation for 2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid?
The canonical SMILES for 2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid is CC1CN(CC(=O)O)c2ccc(C(C)(C)C)cc2S1.
What is the InChIKey of 2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid?
The InChIKey is JULGBBPINROGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-10-8-16(9-14(17)18)12-6-5-11(15(2,3)4)7-13(12)19-10/h5-7,10H,8-9H2,1-4H3,(H,17,18).
What are the key properties of 2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid?
2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid has a molecular weight of 279.41 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid is sourced from PubChem (CID 84642609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).