(3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid

C17H19FN2O2S — CID 154464971

IUPAC(3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid
SMILESCC1(C)CC2=N[C@H](C(=O)O)CSC2=C(Nc2ccc(F)cc2)C1
InChIInChI=1S/C17H19FN2O2S/c1-17(2)7-12(19-11-5-3-10(18)4-6-11)15-13(8-17)20-14(9-23-15)16(21)22/h3-6,14,19H,7-9H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyGGVWJEJCZVHQJH-AWEZNQCLSA-N
MW334.42 g/mol
LogP3.91
Rot. Bonds3

About (3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid

(3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid (PubChem CID 154464971) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is (3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid
PubChem CID154464971
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name(3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid
SMILESCC1(C)CC2=N[C@H](C(=O)O)CSC2=C(Nc2ccc(F)cc2)C1
InChIInChI=1S/C17H19FN2O2S/c1-17(2)7-12(19-11-5-3-10(18)4-6-11)15-13(8-17)20-14(9-23-15)16(21)22/h3-6,14,19H,7-9H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyGGVWJEJCZVHQJH-AWEZNQCLSA-N
XLogP3.91
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid with MolForge

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Related Compounds

6,6-dimethyl-8-[(4-methylphenyl)methyl]-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid
CID 160669421
8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid
CID 134405419
disodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride
CID 176543184
(3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid
CID 40800645
(4R)-2-(4-fluoro-2-hydroxyanilino)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 53380109
2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374375
4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid
CID 4157717
3-(4-fluoroanilino)pyrazine-2-carboxylic acid
CID 117102487
(4R)-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 25259748
(4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 164658052
2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide
CID 1319331
N-(4-fluorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 61247548

Frequently Asked Questions

What is the IUPAC name of (3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid?
The IUPAC name of (3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid (CID 154464971) is (3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid.
What is the SMILES notation for (3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid?
The canonical SMILES for (3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid is CC1(C)CC2=N[C@H](C(=O)O)CSC2=C(Nc2ccc(F)cc2)C1.
What is the InChIKey of (3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid?
The InChIKey is GGVWJEJCZVHQJH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c1-17(2)7-12(19-11-5-3-10(18)4-6-11)15-13(8-17)20-14(9-23-15)16(21)22/h3-6,14,19H,7-9H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid?
(3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 154464971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).