(2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide

C22H22Cl2N4O2S — CID 135693057

IUPAC(2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
SMILESCCCC/C(=N/N=C1\NC(=O)CC(C(=O)Nc2cc(Cl)ccc2Cl)S1)c1ccccc1
InChIInChI=1S/C22H22Cl2N4O2S/c1-2-3-9-17(14-7-5-4-6-8-14)27-28-22-26-20(29)13-19(31-22)21(30)25-18-12-15(23)10-11-16(18)24/h4-8,10-12,19H,2-3,9,13H2,1H3,(H,25,30)(H,26,28,29)/b27-17-
InChIKeyIHNUYFMILWSBNL-PKAZHMFMSA-N
MW477.42 g/mol
LogP5.50
Rot. Bonds7

About (2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide

(2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide (PubChem CID 135693057) has the molecular formula C22H22Cl2N4O2S and a molecular weight of 477.42 g/mol. Its IUPAC name is (2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
PubChem CID135693057
Molecular FormulaC22H22Cl2N4O2S
Molecular Weight477.42 g/mol
Exact Mass476.08
IUPAC Name(2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
SMILESCCCC/C(=N/N=C1\NC(=O)CC(C(=O)Nc2cc(Cl)ccc2Cl)S1)c1ccccc1
InChIInChI=1S/C22H22Cl2N4O2S/c1-2-3-9-17(14-7-5-4-6-8-14)27-28-22-26-20(29)13-19(31-22)21(30)25-18-12-15(23)10-11-16(18)24/h4-8,10-12,19H,2-3,9,13H2,1H3,(H,25,30)(H,26,28,29)/b27-17-
InChIKeyIHNUYFMILWSBNL-PKAZHMFMSA-N
XLogP5.50
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.42
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 135625743
(2E)-N-(3-nitrophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 135693056
N-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135441837
4-[[(2Z,6S)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 136915474
(6R)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 137231504
(2Z,6S)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 136772704
(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 136910669
(2E)-N-(4-chlorophenyl)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide;hydrochloride
CID 163326335
(2Z,6R)-2-[(Z)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 136711412
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
2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 172967162

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide?
The IUPAC name of (2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide (CID 135693057) is (2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide is CCCC/C(=N/N=C1\NC(=O)CC(C(=O)Nc2cc(Cl)ccc2Cl)S1)c1ccccc1.
What is the InChIKey of (2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide?
The InChIKey is IHNUYFMILWSBNL-PKAZHMFMSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2S/c1-2-3-9-17(14-7-5-4-6-8-14)27-28-22-26-20(29)13-19(31-22)21(30)25-18-12-15(23)10-11-16(18)24/h4-8,10-12,19H,2-3,9,13H2,1H3,(H,25,30)(H,26,28,29)/b27-17-.
What are the key properties of (2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide?
(2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide has a molecular weight of 477.42 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135693057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).