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

C14H14FN3O4S — CID 135514156

IUPAC2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCOc1ccc(C(C)=NN=C2NC(=O)CC(C(=O)O)S2)cc1F
InChIInChI=1S/C14H14FN3O4S/c1-7(8-3-4-10(22-2)9(15)5-8)17-18-14-16-12(19)6-11(23-14)13(20)21/h3-5,11H,6H2,1-2H3,(H,20,21)(H,16,18,19)
InChIKeyDOBAJHHBWPJDBO-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.62
Rot. Bonds4

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

2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 135514156) has the molecular formula C14H14FN3O4S and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID135514156
Molecular FormulaC14H14FN3O4S
Molecular Weight339.35 g/mol
Exact Mass339.07
IUPAC Name2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCOc1ccc(C(C)=NN=C2NC(=O)CC(C(=O)O)S2)cc1F
InChIInChI=1S/C14H14FN3O4S/c1-7(8-3-4-10(22-2)9(15)5-8)17-18-14-16-12(19)6-11(23-14)13(20)21/h3-5,11H,6H2,1-2H3,(H,20,21)(H,16,18,19)
InChIKeyDOBAJHHBWPJDBO-UHFFFAOYSA-N
XLogP1.62
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.62
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'}

Analyze 2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid with MolForge

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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
[(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-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-oxo-5,6-dihydro-1,3-thiazine-6-carboxylic Acid
CID 135437480
{(2E)-2-[(2E)-{4-[(4-fluorobenzyl)oxy]benzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135470614
{(2E)-2-[(2E)-{4-[(2-fluorobenzyl)oxy]benzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135500877
(2Z)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 136053610
2-[4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 137190766
2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 137239576
2-[2-[(2E)-2-[1-(4-ethoxyphenyl)ethylidene]hydrazinyl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 135461312

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of 2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 135514156) is 2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for 2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for 2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is COc1ccc(C(C)=NN=C2NC(=O)CC(C(=O)O)S2)cc1F.
What is the InChIKey of 2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is DOBAJHHBWPJDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4S/c1-7(8-3-4-10(22-2)9(15)5-8)17-18-14-16-12(19)6-11(23-14)13(20)21/h3-5,11H,6H2,1-2H3,(H,20,21)(H,16,18,19).
What are the key properties of 2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 135514156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).