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

C14H15N3O4S — CID 135521544

IUPAC(2Z)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCOc1ccc(/C(C)=N/N=C2/NC(=O)CC(C(=O)O)S2)cc1
InChIInChI=1S/C14H15N3O4S/c1-8(9-3-5-10(21-2)6-4-9)16-17-14-15-12(18)7-11(22-14)13(19)20/h3-6,11H,7H2,1-2H3,(H,19,20)(H,15,17,18)/b16-8+
InChIKeyGGGAIFBVFDAWTG-LZYBPNLTSA-N
MW321.36 g/mol
LogP1.48
Rot. Bonds4

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

(2Z)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 135521544) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is (2Z)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name(2Z)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID135521544
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name(2Z)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCOc1ccc(/C(C)=N/N=C2/NC(=O)CC(C(=O)O)S2)cc1
InChIInChI=1S/C14H15N3O4S/c1-8(9-3-5-10(21-2)6-4-9)16-17-14-15-12(18)7-11(22-14)13(19)20/h3-6,11H,7H2,1-2H3,(H,19,20)(H,15,17,18)/b16-8+
InChIKeyGGGAIFBVFDAWTG-LZYBPNLTSA-N
XLogP1.48
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of (2Z)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 135521544) is (2Z)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for (2Z)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for (2Z)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is COc1ccc(/C(C)=N/N=C2/NC(=O)CC(C(=O)O)S2)cc1.
What is the InChIKey of (2Z)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is GGGAIFBVFDAWTG-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-8(9-3-5-10(21-2)6-4-9)16-17-14-15-12(18)7-11(22-14)13(19)20/h3-6,11H,7H2,1-2H3,(H,19,20)(H,15,17,18)/b16-8+.
What are the key properties of (2Z)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
(2Z)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 135521544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).