2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid

C10H9N3O4S — CID 137190764

IUPAC2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESO=C1CC(C(=O)O)SC(=N/N=C/c2ccco2)N1
InChIInChI=1S/C10H9N3O4S/c14-8-4-7(9(15)16)18-10(12-8)13-11-5-6-2-1-3-17-6/h1-3,5,7H,4H2,(H,15,16)(H,12,13,14)/b11-5+
InChIKeyKGFGRKWTVBCUTO-VZUCSPMQSA-N
MW267.27 g/mol
LogP0.68
Rot. Bonds3

About 2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid

2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 137190764) has the molecular formula C10H9N3O4S and a molecular weight of 267.27 g/mol. Its IUPAC name is 2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID137190764
Molecular FormulaC10H9N3O4S
Molecular Weight267.27 g/mol
Exact Mass267.03
IUPAC Name2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESO=C1CC(C(=O)O)SC(=N/N=C/c2ccco2)N1
InChIInChI=1S/C10H9N3O4S/c14-8-4-7(9(15)16)18-10(12-8)13-11-5-6-2-1-3-17-6/h1-3,5,7H,4H2,(H,15,16)(H,12,13,14)/b11-5+
InChIKeyKGFGRKWTVBCUTO-VZUCSPMQSA-N
XLogP0.68
TPSA104.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.68
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-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 135492618
(2E,6S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylate
CID 135740513
2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 135532932
(2Z)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 135521494
(2E,6R)-N-(4-fluorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135796931
(6S)-N-(4-fluorophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136678584
(2Z,6R)-N-(4-fluorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136820431
(2E)-N-(4-bromophenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135526880
(6R)-N-(4-bromophenyl)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxamide
CID 137206872
(2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135765239
(6R)-N-(3,4-dimethylphenyl)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136874943
(2Z,6R)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 136792556

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of 2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 137190764) is 2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for 2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is O=C1CC(C(=O)O)SC(=N/N=C/c2ccco2)N1.
What is the InChIKey of 2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is KGFGRKWTVBCUTO-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H9N3O4S/c14-8-4-7(9(15)16)18-10(12-8)13-11-5-6-2-1-3-17-6/h1-3,5,7H,4H2,(H,15,16)(H,12,13,14)/b11-5+.
What are the key properties of 2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 267.27 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 137190764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).