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

C13H12ClN3O3S — CID 135893772

IUPAC(2Z)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESC/C(=N/N=C1/NC(=O)CC(C(=O)O)S1)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O3S/c1-7(8-2-4-9(14)5-3-8)16-17-13-15-11(18)6-10(21-13)12(19)20/h2-5,10H,6H2,1H3,(H,19,20)(H,15,17,18)/b16-7-
InChIKeySBGPOCHUEVQQJA-APSNUPSMSA-N
MW325.78 g/mol
LogP2.13
Rot. Bonds3

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

(2Z)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 135893772) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is (2Z)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name(2Z)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID135893772
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name(2Z)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESC/C(=N/N=C1/NC(=O)CC(C(=O)O)S1)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O3S/c1-7(8-2-4-9(14)5-3-8)16-17-13-15-11(18)6-10(21-13)12(19)20/h2-5,10H,6H2,1H3,(H,19,20)(H,15,17,18)/b16-7-
InChIKeySBGPOCHUEVQQJA-APSNUPSMSA-N
XLogP2.13
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

(2E)-2-{(2E)-[1-(4-fluorophenyl)ethylidene]hydrazono}-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 135517029
3-(3-((4-Chlorobenzyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135634779
(Z)-4-oxo-2-(2-(1-phenylethylidene)hydrazinyl)-5,6-dihydro-4H-1,3-thiazine-6-carboxylic acid
CID 135517156
2-{[1-(4-Fluorophenyl)ethylidene]hydrazono}-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 135856143
2-[2-[1-(2-Chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527951
4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid
CID 136948146
2-[(2E)-2-[(Z)-1-(2-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136952857
2-[1-(4-Fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 135492035
(2Z)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 136101953
4-oxo-2-[(Z)-(1-phenylethylidene)hydrazino]-4,5-dihydro-6H-1,3-thiazine-6-carboxylic acid
CID 137224720
2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 172942506
{(2Z)-2-[(2E)-(2-chlorobenzylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135473174

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of (2Z)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 135893772) is (2Z)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for (2Z)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for (2Z)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is C/C(=N/N=C1/NC(=O)CC(C(=O)O)S1)c1ccc(Cl)cc1.
What is the InChIKey of (2Z)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is SBGPOCHUEVQQJA-APSNUPSMSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-7(8-2-4-9(14)5-3-8)16-17-13-15-11(18)6-10(21-13)12(19)20/h2-5,10H,6H2,1H3,(H,19,20)(H,15,17,18)/b16-7-.
What are the key properties of (2Z)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
(2Z)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 325.78 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 135893772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).