6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid

C19H23NO2S — CID 160669421

IUPAC6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid
SMILESCc1ccc(CC2=C3SCC(C(=O)O)N=C3CC(C)(C)C2)cc1
InChIInChI=1S/C19H23NO2S/c1-12-4-6-13(7-5-12)8-14-9-19(2,3)10-15-17(14)23-11-16(20-15)18(21)22/h4-7,16H,8-11H2,1-3H3,(H,21,22)
InChIKeyZNICVIGMANKFEJ-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.25
Rot. Bonds3

About 6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid

6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid (PubChem CID 160669421) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid
PubChem CID160669421
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid
SMILESCc1ccc(CC2=C3SCC(C(=O)O)N=C3CC(C)(C)C2)cc1
InChIInChI=1S/C19H23NO2S/c1-12-4-6-13(7-5-12)8-14-9-19(2,3)10-15-17(14)23-11-16(20-15)18(21)22/h4-7,16H,8-11H2,1-3H3,(H,21,22)
InChIKeyZNICVIGMANKFEJ-UHFFFAOYSA-N
XLogP4.25
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid?
The IUPAC name of 6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid (CID 160669421) is 6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid is Cc1ccc(CC2=C3SCC(C(=O)O)N=C3CC(C)(C)C2)cc1.
What is the InChIKey of 6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid?
The InChIKey is ZNICVIGMANKFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-12-4-6-13(7-5-12)8-14-9-19(2,3)10-15-17(14)23-11-16(20-15)18(21)22/h4-7,16H,8-11H2,1-3H3,(H,21,22).
What are the key properties of 6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid?
6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid has a molecular weight of 329.47 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 160669421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).