2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid

C16H17N3O5S — CID 137214100

IUPAC2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESC/C(CCc1ccc2c(c1)OCO2)=N\N=C1NC(=O)CC(C(=O)O)S1
InChIInChI=1S/C16H17N3O5S/c1-9(2-3-10-4-5-11-12(6-10)24-8-23-11)18-19-16-17-14(20)7-13(25-16)15(21)22/h4-6,13H,2-3,7-8H2,1H3,(H,21,22)(H,17,19,20)/b18-9+
InChIKeyOSVVYLAOBOFGJY-GIJQJNRQSA-N
MW363.40 g/mol
LogP1.79
Rot. Bonds5

About 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid

2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 137214100) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID137214100
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESC/C(CCc1ccc2c(c1)OCO2)=N\N=C1NC(=O)CC(C(=O)O)S1
InChIInChI=1S/C16H17N3O5S/c1-9(2-3-10-4-5-11-12(6-10)24-8-23-11)18-19-16-17-14(20)7-13(25-16)15(21)22/h4-6,13H,2-3,7-8H2,1H3,(H,21,22)(H,17,19,20)/b18-9+
InChIKeyOSVVYLAOBOFGJY-GIJQJNRQSA-N
XLogP1.79
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 137214100) is 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is C/C(CCc1ccc2c(c1)OCO2)=N\N=C1NC(=O)CC(C(=O)O)S1.
What is the InChIKey of 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is OSVVYLAOBOFGJY-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-9(2-3-10-4-5-11-12(6-10)24-8-23-11)18-19-16-17-14(20)7-13(25-16)15(21)22/h4-6,13H,2-3,7-8H2,1H3,(H,21,22)(H,17,19,20)/b18-9+.
What are the key properties of 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 363.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 137214100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).