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

C13H13N3O4S — CID 135521514

IUPAC(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCOc1ccc(/C=N/N=C2/NC(=O)CC(C(=O)O)S2)cc1
InChIInChI=1S/C13H13N3O4S/c1-20-9-4-2-8(3-5-9)7-14-16-13-15-11(17)6-10(21-13)12(18)19/h2-5,7,10H,6H2,1H3,(H,18,19)(H,15,16,17)/b14-7+
InChIKeyMQCWMOANSNWFSI-VGOFMYFVSA-N
MW307.33 g/mol
LogP1.09
Rot. Bonds4

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

(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 135521514) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is (2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID135521514
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCOc1ccc(/C=N/N=C2/NC(=O)CC(C(=O)O)S2)cc1
InChIInChI=1S/C13H13N3O4S/c1-20-9-4-2-8(3-5-9)7-14-16-13-15-11(17)6-10(21-13)12(18)19/h2-5,7,10H,6H2,1H3,(H,18,19)(H,15,16,17)/b14-7+
InChIKeyMQCWMOANSNWFSI-VGOFMYFVSA-N
XLogP1.09
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.09
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
N-carbamoyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135541133
[(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-((E)-(4-hydroxy-3-methoxybenzylidene)hydrazono)-4-oxothiazolidin-5-yl)acetic acid
CID 135643570
2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136927779
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)-{2-[(4-fluorobenzyl)oxy]benzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135470678
{(2E)-2-[(2E)-{4-[(2-fluorobenzyl)oxy]benzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135500877

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of (2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 135521514) is (2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for (2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for (2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is COc1ccc(/C=N/N=C2/NC(=O)CC(C(=O)O)S2)cc1.
What is the InChIKey of (2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is MQCWMOANSNWFSI-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-20-9-4-2-8(3-5-9)7-14-16-13-15-11(17)6-10(21-13)12(18)19/h2-5,7,10H,6H2,1H3,(H,18,19)(H,15,16,17)/b14-7+.
What are the key properties of (2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 135521514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).