(2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid

C11H11N3O3S2 — CID 135765195

IUPAC(2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid
SMILESC/C(=N/N=C1\NC(=O)C[C@@H](C(=O)O)S1)c1cccs1
InChIInChI=1S/C11H11N3O3S2/c1-6(7-3-2-4-18-7)13-14-11-12-9(15)5-8(19-11)10(16)17/h2-4,8H,5H2,1H3,(H,16,17)(H,12,14,15)/b13-6-/t8-/m0/s1
InChIKeyKTCLSQQHLVLHNU-BYODANBRSA-N
MW297.36 g/mol
LogP1.53
Rot. Bonds3

About (2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid

(2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid (PubChem CID 135765195) has the molecular formula C11H11N3O3S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is (2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name(2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid
PubChem CID135765195
Molecular FormulaC11H11N3O3S2
Molecular Weight297.36 g/mol
Exact Mass297.02
IUPAC Name(2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid
SMILESC/C(=N/N=C1\NC(=O)C[C@@H](C(=O)O)S1)c1cccs1
InChIInChI=1S/C11H11N3O3S2/c1-6(7-3-2-4-18-7)13-14-11-12-9(15)5-8(19-11)10(16)17/h2-4,8H,5H2,1H3,(H,16,17)(H,12,14,15)/b13-6-/t8-/m0/s1
InChIKeyKTCLSQQHLVLHNU-BYODANBRSA-N
XLogP1.53
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.53
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

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
4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 135601081
(6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid
CID 137230444
N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 135489609
(2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 135549803
(2Z,6R)-N-(3-chlorophenyl)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 135906167
(2E,6R)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 135603317
(2Z)-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135760177
ethyl 4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 135714961
2-[(2E,5R)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 136831671
2-[(2Z,5S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135831025

Frequently Asked Questions

What is the IUPAC name of (2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of (2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid (CID 135765195) is (2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for (2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for (2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid is C/C(=N/N=C1\NC(=O)C[C@@H](C(=O)O)S1)c1cccs1.
What is the InChIKey of (2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid?
The InChIKey is KTCLSQQHLVLHNU-BYODANBRSA-N. The full InChI is InChI=1S/C11H11N3O3S2/c1-6(7-3-2-4-18-7)13-14-11-12-9(15)5-8(19-11)10(16)17/h2-4,8H,5H2,1H3,(H,16,17)(H,12,14,15)/b13-6-/t8-/m0/s1.
What are the key properties of (2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid?
(2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 135765195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).