N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide

C20H21N3O4S — CID 9470831

IUPACN'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)C[C@H]2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C20H21N3O4S/c1-12-7-13(2)9-14(8-12)27-11-19(25)23-22-18(24)10-17-20(26)21-15-5-3-4-6-16(15)28-17/h3-9,17H,10-11H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)/t17-/m1/s1
InChIKeyUSRCDFUPJMZDSY-QGZVFWFLSA-N
MW399.47 g/mol
LogP2.33
Rot. Bonds5

About N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide

N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide (PubChem CID 9470831) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide.

Molecular Properties

Compound NameN'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide
PubChem CID9470831
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)C[C@H]2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C20H21N3O4S/c1-12-7-13(2)9-14(8-12)27-11-19(25)23-22-18(24)10-17-20(26)21-15-5-3-4-6-16(15)28-17/h3-9,17H,10-11H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)/t17-/m1/s1
InChIKeyUSRCDFUPJMZDSY-QGZVFWFLSA-N
XLogP2.33
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide with MolForge

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Related Compounds

N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
2,5-dimethyl-N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]furan-3-carbohydrazide
CID 4787467
N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42966957
1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea
CID 2820270
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
N-cyclopentyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700634
(2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 9368056
N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9165627
N-(5-fluoro-2-methylphenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9211933
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621809

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide?
The IUPAC name of N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide (CID 9470831) is N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide.
What is the SMILES notation for N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide?
The canonical SMILES for N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide is Cc1cc(C)cc(OCC(=O)NNC(=O)C[C@H]2Sc3ccccc3NC2=O)c1.
What is the InChIKey of N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide?
The InChIKey is USRCDFUPJMZDSY-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12-7-13(2)9-14(8-12)27-11-19(25)23-22-18(24)10-17-20(26)21-15-5-3-4-6-16(15)28-17/h3-9,17H,10-11H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)/t17-/m1/s1.
What are the key properties of N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide?
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide has a molecular weight of 399.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide is sourced from PubChem (CID 9470831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).