tert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate

C22H23N3O5S — CID 45108925

IUPACtert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(/C=N/NC(=O)CC2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C22H23N3O5S/c1-22(2,3)30-21(28)29-15-10-8-14(9-11-15)13-23-25-19(26)12-18-20(27)24-16-6-4-5-7-17(16)31-18/h4-11,13,18H,12H2,1-3H3,(H,24,27)(H,25,26)/b23-13+
InChIKeyDXMQYWVOQZZTJN-YDZHTSKRSA-N
MW441.51 g/mol
LogP3.95
Rot. Bonds5

About tert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate

tert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate (PubChem CID 45108925) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is tert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate
PubChem CID45108925
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Nametert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(/C=N/NC(=O)CC2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C22H23N3O5S/c1-22(2,3)30-21(28)29-15-10-8-14(9-11-15)13-23-25-19(26)12-18-20(27)24-16-6-4-5-7-17(16)31-18/h4-11,13,18H,12H2,1-3H3,(H,24,27)(H,25,26)/b23-13+
InChIKeyDXMQYWVOQZZTJN-YDZHTSKRSA-N
XLogP3.95
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate with MolForge

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Related Compounds

N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 93116086
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 7347926
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(pyridin-2-ylmethylideneamino)acetamide
CID 3405175
N-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 42666514
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 26201665
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7455818
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
N-(2,5-dimethoxyphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1289338
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 46087517
N-(2-ethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 701747

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate (CID 45108925) is tert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate is CC(C)(C)OC(=O)Oc1ccc(/C=N/NC(=O)CC2Sc3ccccc3NC2=O)cc1.
What is the InChIKey of tert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate?
The InChIKey is DXMQYWVOQZZTJN-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-22(2,3)30-21(28)29-15-10-8-14(9-11-15)13-23-25-19(26)12-18-20(27)24-16-6-4-5-7-17(16)31-18/h4-11,13,18H,12H2,1-3H3,(H,24,27)(H,25,26)/b23-13+.
What are the key properties of tert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate?
tert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate has a molecular weight of 441.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate is sourced from PubChem (CID 45108925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).