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

C13H13N3O3S — CID 135517156

IUPAC(2Z)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid
SMILESC/C(=N/N=C1/NC(=O)CC(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)/b15-8-
InChIKeyMWRAGBLQCRBEBH-NVNXTCNLSA-N
MW291.33 g/mol
LogP1.47
Rot. Bonds3

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

(2Z)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid (PubChem CID 135517156) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is (2Z)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name(2Z)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid
PubChem CID135517156
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name(2Z)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid
SMILESC/C(=N/N=C1/NC(=O)CC(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)/b15-8-
InChIKeyMWRAGBLQCRBEBH-NVNXTCNLSA-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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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of (2Z)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid (CID 135517156) is (2Z)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for (2Z)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for (2Z)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid is C/C(=N/N=C1/NC(=O)CC(C(=O)O)S1)c1ccccc1.
What is the InChIKey of (2Z)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid?
The InChIKey is MWRAGBLQCRBEBH-NVNXTCNLSA-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)/b15-8-.
What are the key properties of (2Z)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid?
(2Z)-4-oxo-2-[(Z)-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 (2Z)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 135517156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).