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

C10H8N3O4S- — CID 135740513

IUPAC(2E,6S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylate
SMILESO=C1C[C@@H](C(=O)[O-])S/C(=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)/p-1/b11-5+/t7-/m0/s1
InChIKeyKGFGRKWTVBCUTO-AUEGDVLESA-M
MW266.26 g/mol
LogP-0.66
Rot. Bonds3

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

(2E,6S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylate (PubChem CID 135740513) has the molecular formula C10H8N3O4S- and a molecular weight of 266.26 g/mol. Its IUPAC name is (2E,6S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylate.

Molecular Properties

Compound Name(2E,6S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylate
PubChem CID135740513
Molecular FormulaC10H8N3O4S-
Molecular Weight266.26 g/mol
Exact Mass266.02
IUPAC Name(2E,6S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylate
SMILESO=C1C[C@@H](C(=O)[O-])S/C(=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)/p-1/b11-5+/t7-/m0/s1
InChIKeyKGFGRKWTVBCUTO-AUEGDVLESA-M
XLogP-0.66
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 137190764
2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 135492618
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 (2E,6S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylate?
The IUPAC name of (2E,6S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylate (CID 135740513) is (2E,6S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylate.
What is the SMILES notation for (2E,6S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylate?
The canonical SMILES for (2E,6S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylate is O=C1C[C@@H](C(=O)[O-])S/C(=N/N=C/c2ccco2)N1.
What is the InChIKey of (2E,6S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylate?
The InChIKey is KGFGRKWTVBCUTO-AUEGDVLESA-M. 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)/p-1/b11-5+/t7-/m0/s1.
What are the key properties of (2E,6S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylate?
(2E,6S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylate has a molecular weight of 266.26 g/mol, XLogP of -0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylate is sourced from PubChem (CID 135740513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).