acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide

C21H21FN4O5S — CID 137226816

IUPACacetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESC/C(=N\N=C1NC(=O)CC(C(=O)Nc2ccc(F)cc2)S1)c1ccc(O)cc1.CC(=O)O
InChIInChI=1S/C19H17FN4O3S.C2H4O2/c1-11(12-2-8-15(25)9-3-12)23-24-19-22-17(26)10-16(28-19)18(27)21-14-6-4-13(20)5-7-14;1-2(3)4/h2-9,16,25H,10H2,1H3,(H,21,27)(H,22,24,26);1H3,(H,3,4)/b23-11+;
InChIKeyACLYTDDHJAISHR-YDLOHEMZSA-N
MW460.49 g/mol
LogP2.96
Rot. Bonds4

About acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide

acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 137226816) has the molecular formula C21H21FN4O5S and a molecular weight of 460.49 g/mol. Its IUPAC name is acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Nameacetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID137226816
Molecular FormulaC21H21FN4O5S
Molecular Weight460.49 g/mol
Exact Mass460.12
IUPAC Nameacetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESC/C(=N\N=C1NC(=O)CC(C(=O)Nc2ccc(F)cc2)S1)c1ccc(O)cc1.CC(=O)O
InChIInChI=1S/C19H17FN4O3S.C2H4O2/c1-11(12-2-8-15(25)9-3-12)23-24-19-22-17(26)10-16(28-19)18(27)21-14-6-4-13(20)5-7-14;1-2(3)4/h2-9,16,25H,10H2,1H3,(H,21,27)(H,22,24,26);1H3,(H,3,4)/b23-11+;
InChIKeyACLYTDDHJAISHR-YDLOHEMZSA-N
XLogP2.96
TPSA140.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z,6R)-2-[(Z)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 136711412
(2E)-N-(4-chlorophenyl)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide;hydrochloride
CID 163326335
N-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135441837
(2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135906137
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
(2Z)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 135408487
(2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135648383
N-(4-bromophenyl)-2-[(E)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 137221017
(2Z,6R)-N-(4-bromophenyl)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136750792
(2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135740633
(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 136910669

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (CID 137226816) is acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is C/C(=N\N=C1NC(=O)CC(C(=O)Nc2ccc(F)cc2)S1)c1ccc(O)cc1.CC(=O)O.
What is the InChIKey of acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is ACLYTDDHJAISHR-YDLOHEMZSA-N. The full InChI is InChI=1S/C19H17FN4O3S.C2H4O2/c1-11(12-2-8-15(25)9-3-12)23-24-19-22-17(26)10-16(28-19)18(27)21-14-6-4-13(20)5-7-14;1-2(3)4/h2-9,16,25H,10H2,1H3,(H,21,27)(H,22,24,26);1H3,(H,3,4)/b23-11+;.
What are the key properties of acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 460.49 g/mol, XLogP of 2.96, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 137226816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).