3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid

C18H13F3N2O4S — CID 1083708

IUPAC3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid
SMILESO=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H13F3N2O4S/c19-18(20,21)10-4-5-13-12(7-10)23-16(25)14(28-13)8-15(24)22-11-3-1-2-9(6-11)17(26)27/h1-7,14H,8H2,(H,22,24)(H,23,25)(H,26,27)/t14-/m1/s1
InChIKeyPOJPHDRZUAGZKQ-CQSZACIVSA-N
MW410.37 g/mol
LogP3.85
Rot. Bonds4

About 3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid

3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid (PubChem CID 1083708) has the molecular formula C18H13F3N2O4S and a molecular weight of 410.37 g/mol. Its IUPAC name is 3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid
PubChem CID1083708
Molecular FormulaC18H13F3N2O4S
Molecular Weight410.37 g/mol
Exact Mass410.05
IUPAC Name3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid
SMILESO=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H13F3N2O4S/c19-18(20,21)10-4-5-13-12(7-10)23-16(25)14(28-13)8-15(24)22-11-3-1-2-9(6-11)17(26)27/h1-7,14H,8H2,(H,22,24)(H,23,25)(H,26,27)/t14-/m1/s1
InChIKeyPOJPHDRZUAGZKQ-CQSZACIVSA-N
XLogP3.85
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46585005
N-(4-acetamidophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1093113
(2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid
CID 52898492
N-(4-acetylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1193301
N-(3,5-dichlorophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1305748
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2242125
N-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46468707
N-(4-ethylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2972384
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46452184
N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1163948
N-(2-chlorophenyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1016005

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid (CID 1083708) is 3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid is O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid?
The InChIKey is POJPHDRZUAGZKQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H13F3N2O4S/c19-18(20,21)10-4-5-13-12(7-10)23-16(25)14(28-13)8-15(24)22-11-3-1-2-9(6-11)17(26)27/h1-7,14H,8H2,(H,22,24)(H,23,25)(H,26,27)/t14-/m1/s1.
What are the key properties of 3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid?
3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid has a molecular weight of 410.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 1083708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).