3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid

C28H25F3N2O6S — CID 11621145

IUPAC3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
SMILESO=C(O)C(Cc1ccc(OCCN2C(=O)CSc3cc(/C(=N/O)c4ccccc4)ccc32)cc1)OCC(F)(F)F
InChIInChI=1S/C28H25F3N2O6S/c29-28(30,31)17-39-23(27(35)36)14-18-6-9-21(10-7-18)38-13-12-33-22-11-8-20(15-24(22)40-16-25(33)34)26(32-37)19-4-2-1-3-5-19/h1-11,15,23,37H,12-14,16-17H2,(H,35,36)/b32-26+
InChIKeyVXQHIUBSSJAQBJ-HMZBKAONSA-N
MW574.58 g/mol
LogP5.01
Rot. Bonds11

About 3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid

3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (PubChem CID 11621145) has the molecular formula C28H25F3N2O6S and a molecular weight of 574.58 g/mol. Its IUPAC name is 3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
PubChem CID11621145
Molecular FormulaC28H25F3N2O6S
Molecular Weight574.58 g/mol
Exact Mass574.14
IUPAC Name3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
SMILESO=C(O)C(Cc1ccc(OCCN2C(=O)CSc3cc(/C(=N/O)c4ccccc4)ccc32)cc1)OCC(F)(F)F
InChIInChI=1S/C28H25F3N2O6S/c29-28(30,31)17-39-23(27(35)36)14-18-6-9-21(10-7-18)38-13-12-33-22-11-8-20(15-24(22)40-16-25(33)34)26(32-37)19-4-2-1-3-5-19/h1-11,15,23,37H,12-14,16-17H2,(H,35,36)/b32-26+
InChIKeyVXQHIUBSSJAQBJ-HMZBKAONSA-N
XLogP5.01
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 69130445
3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 118902164
(2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid
CID 25008799
2-ethoxy-3-[4-[2-[6-[(E)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid
CID 11713474
2-ethoxy-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid
CID 72984477
(2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid
CID 86596241
4-(2-fluoroethyl)-7-propanoyl-1,4-benzothiazin-3-one
CID 84615390
2-(3-oxo-1,4-benzothiazin-4-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 55473951
3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 73301342
(2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid
CID 86596243
3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 18411744
(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
CID 70120871

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The IUPAC name of 3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (CID 11621145) is 3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid.
What is the SMILES notation for 3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The canonical SMILES for 3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is O=C(O)C(Cc1ccc(OCCN2C(=O)CSc3cc(/C(=N/O)c4ccccc4)ccc32)cc1)OCC(F)(F)F.
What is the InChIKey of 3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The InChIKey is VXQHIUBSSJAQBJ-HMZBKAONSA-N. The full InChI is InChI=1S/C28H25F3N2O6S/c29-28(30,31)17-39-23(27(35)36)14-18-6-9-21(10-7-18)38-13-12-33-22-11-8-20(15-24(22)40-16-25(33)34)26(32-37)19-4-2-1-3-5-19/h1-11,15,23,37H,12-14,16-17H2,(H,35,36)/b32-26+.
What are the key properties of 3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid has a molecular weight of 574.58 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is sourced from PubChem (CID 11621145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).