4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C21H19FN4O5S — CID 135922474

IUPAC4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCOc1ccc(/C(C)=N\N=C2\NC(=O)C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)S2)cc1F
InChIInChI=1S/C21H19FN4O5S/c1-11(13-5-8-16(31-2)15(22)9-13)25-26-21-24-18(27)10-17(32-21)19(28)23-14-6-3-12(4-7-14)20(29)30/h3-9,17H,10H2,1-2H3,(H,23,28)(H,29,30)(H,24,26,27)/b25-11-/t17-/m0/s1
InChIKeyQCBSDOOJAABFEA-ZQTIHHSBSA-N
MW458.47 g/mol
LogP2.87
Rot. Bonds6

About 4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 135922474) has the molecular formula C21H19FN4O5S and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID135922474
Molecular FormulaC21H19FN4O5S
Molecular Weight458.47 g/mol
Exact Mass458.11
IUPAC Name4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCOc1ccc(/C(C)=N\N=C2\NC(=O)C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)S2)cc1F
InChIInChI=1S/C21H19FN4O5S/c1-11(13-5-8-16(31-2)15(22)9-13)25-26-21-24-18(27)10-17(32-21)19(28)23-14-6-3-12(4-7-14)20(29)30/h3-9,17H,10H2,1-2H3,(H,23,28)(H,29,30)(H,24,26,27)/b25-11-/t17-/m0/s1
InChIKeyQCBSDOOJAABFEA-ZQTIHHSBSA-N
XLogP2.87
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.87
H-Bond Donors ≤ 53
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

(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135922555
4-[[(2Z,6S)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 136915474
(2E,6R)-N-(4-methoxyphenyl)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136906143
N-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135441837
(2Z,6R)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 136712471
(2Z,6R)-2-[(E)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135954474
(2E)-N-(4-chlorophenyl)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide;hydrochloride
CID 163326335
acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 137226816
(2E)-N-(4-bromophenyl)-2-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135671309
4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 135601081
(2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135740633
(2Z,6R)-2-[(Z)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 136711412

Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 135922474) is 4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is COc1ccc(/C(C)=N\N=C2\NC(=O)C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)S2)cc1F.
What is the InChIKey of 4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is QCBSDOOJAABFEA-ZQTIHHSBSA-N. The full InChI is InChI=1S/C21H19FN4O5S/c1-11(13-5-8-16(31-2)15(22)9-13)25-26-21-24-18(27)10-17(32-21)19(28)23-14-6-3-12(4-7-14)20(29)30/h3-9,17H,10H2,1-2H3,(H,23,28)(H,29,30)(H,24,26,27)/b25-11-/t17-/m0/s1.
What are the key properties of 4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 458.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 135922474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).