2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid

C14H15N3O4S — CID 137239576

IUPAC2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCOc1ccc(/C(C)=N/N=C2NC(=O)CC(C(=O)O)S2)cc1
InChIInChI=1S/C14H15N3O4S/c1-8(9-3-5-10(21-2)6-4-9)16-17-14-15-12(18)7-11(22-14)13(19)20/h3-6,11H,7H2,1-2H3,(H,19,20)(H,15,17,18)/b16-8+
InChIKeyGGGAIFBVFDAWTG-LZYBPNLTSA-N
MW321.36 g/mol
LogP1.48
Rot. Bonds4

About 2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid

2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 137239576) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID137239576
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCOc1ccc(/C(C)=N/N=C2NC(=O)CC(C(=O)O)S2)cc1
InChIInChI=1S/C14H15N3O4S/c1-8(9-3-5-10(21-2)6-4-9)16-17-14-15-12(18)7-11(22-14)13(19)20/h3-6,11H,7H2,1-2H3,(H,19,20)(H,15,17,18)/b16-8+
InChIKeyGGGAIFBVFDAWTG-LZYBPNLTSA-N
XLogP1.48
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-{[1-(3-Fluoro-4-methoxy-phenyl)-eth-(E)-ylidene]-hydrazono}-4-oxo-[1,3]thiazinane-6-carboxylic acid
CID 135433248
2-{[1-(4-Methoxy-phenyl)-eth-(E)-ylidene]-hydrazono}-4-oxo-[1,3]thiazinane-6-carboxylic acid
CID 135521544
2-{N'-[1-(4-Methoxy-phenyl)-meth-(E)-ylidene]-hydrazino}-4-oxo-5,6-dihydro-4H-[1,3]thiazine-6-carboxylic acid
CID 135521514
(2E)-2-{(2E)-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinylidene}-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 135464628
[(2Z)-4-oxo-2-{(2E)-[4-(propan-2-yloxy)benzylidene]hydrazinylidene}-1,3-thiazolidin-5-yl]acetic acid
CID 135650291
{2-[(4-Isopropoxybenzylidene)hydrazono]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135461315
2-{2-[(1E)-2-(4-methoxyphenyl)-1-azavinyl]-5-oxo-4H,6H-1,3,4-thiadiazin-6-yl}a cetic acid
CID 9629412
2-((E)-2-((Z)-(1-(4-ethoxyphenyl)ethylidene)hydrazono)-4-oxothiazolidin-5-yl)acetic acid
CID 135650295
2-((E)-2-((Z)-(1-(4-isopropoxyphenyl)ethylidene)hydrazono)-4-oxothiazolidin-5-yl)acetic acid
CID 135650302
2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-oxo-5,6-dihydro-1,3-thiazine-6-carboxylic Acid
CID 135437480
2-[1-(3-Fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 135514156
(2Z)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 136053610

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of 2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 137239576) is 2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for 2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is COc1ccc(/C(C)=N/N=C2NC(=O)CC(C(=O)O)S2)cc1.
What is the InChIKey of 2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is GGGAIFBVFDAWTG-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-8(9-3-5-10(21-2)6-4-9)16-17-14-15-12(18)7-11(22-14)13(19)20/h3-6,11H,7H2,1-2H3,(H,19,20)(H,15,17,18)/b16-8+.
What are the key properties of 2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 137239576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).