(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide

C21H22N4O3S — CID 136910669

IUPAC(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C(C)c3ccccc3)S2)cc1
InChIInChI=1S/C21H22N4O3S/c1-3-28-17-11-9-16(10-12-17)22-20(27)18-13-19(26)23-21(29-18)25-24-14(2)15-7-5-4-6-8-15/h4-12,18H,3,13H2,1-2H3,(H,22,27)(H,23,25,26)
InChIKeyVKDPCIIZLKPHOW-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.43
Rot. Bonds6

About (2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide

(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide (PubChem CID 136910669) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
PubChem CID136910669
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C(C)c3ccccc3)S2)cc1
InChIInChI=1S/C21H22N4O3S/c1-3-28-17-11-9-16(10-12-17)22-20(27)18-13-19(26)23-21(29-18)25-24-14(2)15-7-5-4-6-8-15/h4-12,18H,3,13H2,1-2H3,(H,22,27)(H,23,25,26)
InChIKeyVKDPCIIZLKPHOW-UHFFFAOYSA-N
XLogP3.43
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.43
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

(2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135906137
(2Z)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 135408487
(2Z)-N-(4-butoxyphenyl)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135468545
(2E,6R)-N-(4-methoxyphenyl)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136906143
(2Z,6R)-2-[(Z)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 136711412
(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
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-bromophenyl)-2-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135671309
4-[[(2Z,6S)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 136915474

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide?
The IUPAC name of (2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide (CID 136910669) is (2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide is CCOc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C(C)c3ccccc3)S2)cc1.
What is the InChIKey of (2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide?
The InChIKey is VKDPCIIZLKPHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-28-17-11-9-16(10-12-17)22-20(27)18-13-19(26)23-21(29-18)25-24-14(2)15-7-5-4-6-8-15/h4-12,18H,3,13H2,1-2H3,(H,22,27)(H,23,25,26).
What are the key properties of (2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide?
(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 136910669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).