4-(2-amino-2-iminoethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide

C17H14N4O2S — CID 57298355

IUPAC4-(2-amino-2-iminoethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide
SMILES[H]/N=C(\N)Cc1ccc(C(=O)Nc2nc3ccccc3c(=O)s2)cc1
InChIInChI=1S/C17H14N4O2S/c18-14(19)9-10-5-7-11(8-6-10)15(22)21-17-20-13-4-2-1-3-12(13)16(23)24-17/h1-8H,9H2,(H3,18,19)(H,20,21,22)
InChIKeyMFWSOYHPLCEBBZ-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.39
Rot. Bonds4

About 4-(2-amino-2-iminoethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide

4-(2-amino-2-iminoethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide (PubChem CID 57298355) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 4-(2-amino-2-iminoethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide.

Molecular Properties

Compound Name4-(2-amino-2-iminoethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide
PubChem CID57298355
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name4-(2-amino-2-iminoethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide
SMILES[H]/N=C(\N)Cc1ccc(C(=O)Nc2nc3ccccc3c(=O)s2)cc1
InChIInChI=1S/C17H14N4O2S/c18-14(19)9-10-5-7-11(8-6-10)15(22)21-17-20-13-4-2-1-3-12(13)16(23)24-17/h1-8H,9H2,(H3,18,19)(H,20,21,22)
InChIKeyMFWSOYHPLCEBBZ-UHFFFAOYSA-N
XLogP2.39
TPSA108.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide
CID 57387311
N-(4-oxo-3,1-benzothiazin-2-yl)acetamide
CID 2810227
N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
CID 102850815
4-oxo-3,1-benzothiazine-2-carboxamide
CID 14478769
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
N-(1-methyl-4-oxopyrazolo[5,4-d][1,3]thiazin-6-yl)benzamide
CID 2810067
N-benzo[e][1,3]benzothiazol-2-ylbenzamide
CID 2120985
N-(1,3-benzothiazol-2-yl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 35848386
N-benzo[g][1,3]benzothiazol-2-yl-1,3-benzodioxole-5-carboxamide
CID 40959415
N-(1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 4233786
N-benzo[g][1,3]benzothiazol-2-yl-4-methylsulfonylbenzamide
CID 7565732
N-(1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46508382

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-iminoethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide?
The IUPAC name of 4-(2-amino-2-iminoethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide (CID 57298355) is 4-(2-amino-2-iminoethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide.
What is the SMILES notation for 4-(2-amino-2-iminoethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide?
The canonical SMILES for 4-(2-amino-2-iminoethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide is [H]/N=C(\N)Cc1ccc(C(=O)Nc2nc3ccccc3c(=O)s2)cc1.
What is the InChIKey of 4-(2-amino-2-iminoethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide?
The InChIKey is MFWSOYHPLCEBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c18-14(19)9-10-5-7-11(8-6-10)15(22)21-17-20-13-4-2-1-3-12(13)16(23)24-17/h1-8H,9H2,(H3,18,19)(H,20,21,22).
What are the key properties of 4-(2-amino-2-iminoethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide?
4-(2-amino-2-iminoethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide has a molecular weight of 338.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-iminoethyl)-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide is sourced from PubChem (CID 57298355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).