(2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide

C19H18FN3O4S — CID 7779890

IUPAC(2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
SMILESC[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2
InChIInChI=1S/C19H18FN3O4S/c1-10(27-14-6-4-13(20)5-7-14)17(24)22-23-19(26)12-3-8-16-15(9-12)21-18(25)11(2)28-16/h3-11H,1-2H3,(H,21,25)(H,22,24)(H,23,26)/t10-,11-/m0/s1
InChIKeyAMBFRQLMQMYHQX-QWRGUYRKSA-N
MW403.44 g/mol
LogP2.49
Rot. Bonds4

About (2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide

(2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide (PubChem CID 7779890) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is (2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide.

Molecular Properties

Compound Name(2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
PubChem CID7779890
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Name(2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
SMILESC[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2
InChIInChI=1S/C19H18FN3O4S/c1-10(27-14-6-4-13(20)5-7-14)17(24)22-23-19(26)12-3-8-16-15(9-12)21-18(25)11(2)28-16/h3-11H,1-2H3,(H,21,25)(H,22,24)(H,23,26)/t10-,11-/m0/s1
InChIKeyAMBFRQLMQMYHQX-QWRGUYRKSA-N
XLogP2.49
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793791
3,5-difluoro-N'-[2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 4820872
N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-propan-2-yloxybenzohydrazide
CID 7965233
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42889102
(3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid
CID 125149794
N'-[2-(4-fluorophenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 4682218
4-chloro-N'-[2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 24638274
N'-[(2R)-2-(4-bromophenoxy)propanoyl]-4-fluorobenzohydrazide
CID 9340444
N'-[(2S)-2-(4-chlorophenoxy)propanoyl]-4-fluorobenzohydrazide
CID 684854
3-chloro-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-hydroxybenzohydrazide
CID 31720433
(2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 9368056

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide?
The IUPAC name of (2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide (CID 7779890) is (2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide.
What is the SMILES notation for (2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide?
The canonical SMILES for (2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide is C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2.
What is the InChIKey of (2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide?
The InChIKey is AMBFRQLMQMYHQX-QWRGUYRKSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c1-10(27-14-6-4-13(20)5-7-14)17(24)22-23-19(26)12-3-8-16-15(9-12)21-18(25)11(2)28-16/h3-11H,1-2H3,(H,21,25)(H,22,24)(H,23,26)/t10-,11-/m0/s1.
What are the key properties of (2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide?
(2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide has a molecular weight of 403.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide is sourced from PubChem (CID 7779890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).