(6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid

C13H13N3O3S — CID 137230444

IUPAC(6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid
SMILESCC(=NN=C1NC(=O)C[C@H](C(=O)O)S1)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c1-8(9-5-3-2-4-6-9)15-16-13-14-11(17)7-10(20-13)12(18)19/h2-6,10H,7H2,1H3,(H,18,19)(H,14,16,17)/t10-/m1/s1
InChIKeyMWRAGBLQCRBEBH-SNVBAGLBSA-N
MW291.33 g/mol
LogP1.47
Rot. Bonds3

About (6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid

(6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid (PubChem CID 137230444) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is (6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid
PubChem CID137230444
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name(6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid
SMILESCC(=NN=C1NC(=O)C[C@H](C(=O)O)S1)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c1-8(9-5-3-2-4-6-9)15-16-13-14-11(17)7-10(20-13)12(18)19/h2-6,10H,7H2,1H3,(H,18,19)(H,14,16,17)/t10-/m1/s1
InChIKeyMWRAGBLQCRBEBH-SNVBAGLBSA-N
XLogP1.47
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.47
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'}

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Related Compounds

(2E,6R)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 135603317
(2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid
CID 135765195
(2Z,6R)-2-[(Z)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 136711412
(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 136910669
(5R)-5-methyl-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 137195595
N-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135441837
4-[[(2Z,6S)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 136915474
acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 137226816
(2E,6R)-N-(4-methoxyphenyl)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136906143
4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 137226815
(6R)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 136711332
(2E)-N-(4-chlorophenyl)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide;hydrochloride
CID 163326335

Frequently Asked Questions

What is the IUPAC name of (6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of (6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid (CID 137230444) is (6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for (6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for (6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid is CC(=NN=C1NC(=O)C[C@H](C(=O)O)S1)c1ccccc1.
What is the InChIKey of (6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid?
The InChIKey is MWRAGBLQCRBEBH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8(9-5-3-2-4-6-9)15-16-13-14-11(17)7-10(20-13)12(18)19/h2-6,10H,7H2,1H3,(H,18,19)(H,14,16,17)/t10-/m1/s1.
What are the key properties of (6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid?
(6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 137230444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).