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

C16H17N3O5S — CID 135464628

IUPAC(2E)-2-[(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=C1/NC(=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 (2E)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid

(2E)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 135464628) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is (2E)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID135464628
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name(2E)-2-[(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=C1/NC(=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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-{[1-(4-Methoxy-phenyl)-eth-(E)-ylidene]-hydrazono}-4-oxo-[1,3]thiazinane-6-carboxylic acid
CID 135521544
2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-oxo-5,6-dihydro-1,3-thiazine-6-carboxylic Acid
CID 135437480
2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 137239576
[(2E)-4-oxo-2-{(2E)-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinylidene}-1,3-thiazolidin-5-yl]acetic acid
CID 135537904
{(2E)-2-[(2E)-(1,3-benzodioxol-5-ylmethylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135549690
2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 137214100
2-[2-[(6-Fluoro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620474
1-Methyl-2,5-dioxo-3-pyrrolidinyl 2-[3-(1,3-benzodioxol-5-yl)-1-methylpropylidene]hydrazinecarbimidothioate
CID 9567153
2-{[3-(1,3-Benzodioxol-5-yl)-1-methylpropylidene]hydrazono}-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 135438794
{(2Z)-2-[(2E)-(3,4-dimethoxybenzylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135457686
[(2E)-2-{(2E)-[3-(benzyloxy)-4-methoxybenzylidene]hydrazinylidene}-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135500824
2-[(2E)-2-[(2E)-2-[1-(3-Methoxyphenyl)ethylidene]hydrazin-1-ylidene]-4-oxo-1,3-thiazolidin-5-YL]acetic acid
CID 135514058

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of (2E)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 135464628) is (2E)-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 (2E)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for (2E)-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=C1/NC(=O)CC(C(=O)O)S1.
What is the InChIKey of (2E)-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 (2E)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
(2E)-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 (2E)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 135464628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).