(2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide

C19H18FN3O4S — CID 9368056

IUPAC(2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
SMILESC[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C19H18FN3O4S/c1-11(27-13-8-6-12(20)7-9-13)18(25)23-22-17(24)10-16-19(26)21-14-4-2-3-5-15(14)28-16/h2-9,11,16H,10H2,1H3,(H,21,26)(H,22,24)(H,23,25)/t11-,16+/m1/s1
InChIKeyCTAKZRGVRCYFFS-BZNIZROVSA-N
MW403.44 g/mol
LogP2.24
Rot. Bonds5

About (2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide

(2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide (PubChem CID 9368056) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is (2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide.

Molecular Properties

Compound Name(2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
PubChem CID9368056
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Name(2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
SMILESC[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C19H18FN3O4S/c1-11(27-13-8-6-12(20)7-9-13)18(25)23-22-17(24)10-16-19(26)21-14-4-2-3-5-15(14)28-16/h2-9,11,16H,10H2,1H3,(H,21,26)(H,22,24)(H,23,25)/t11-,16+/m1/s1
InChIKeyCTAKZRGVRCYFFS-BZNIZROVSA-N
XLogP2.24
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide with MolForge

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Related Compounds

N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide
CID 9470831
1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea
CID 8942217
N-[(4-fluorophenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 41074229
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 8949636
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51297091
(2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 8751407
(2R)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 8751402
N'-(2-cyclopentylacetyl)-2-(4-fluorophenoxy)propanehydrazide
CID 4820852
(2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 7779890
2,5-dimethyl-N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]furan-3-carbohydrazide
CID 4787467

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide?
The IUPAC name of (2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide (CID 9368056) is (2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide.
What is the SMILES notation for (2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide?
The canonical SMILES for (2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide is C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)C[C@@H]1Sc2ccccc2NC1=O.
What is the InChIKey of (2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide?
The InChIKey is CTAKZRGVRCYFFS-BZNIZROVSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c1-11(27-13-8-6-12(20)7-9-13)18(25)23-22-17(24)10-16-19(26)21-14-4-2-3-5-15(14)28-16/h2-9,11,16H,10H2,1H3,(H,21,26)(H,22,24)(H,23,25)/t11-,16+/m1/s1.
What are the key properties of (2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide?
(2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide has a molecular weight of 403.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide is sourced from PubChem (CID 9368056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).