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

C22H23N5O4S — CID 135693056

IUPAC(2E)-N-(3-nitrophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
SMILESCCCC/C(=N/N=C1\NC(=O)CC(C(=O)Nc2cccc([N+](=O)[O-])c2)S1)c1ccccc1
InChIInChI=1S/C22H23N5O4S/c1-2-3-12-18(15-8-5-4-6-9-15)25-26-22-24-20(28)14-19(32-22)21(29)23-16-10-7-11-17(13-16)27(30)31/h4-11,13,19H,2-3,12,14H2,1H3,(H,23,29)(H,24,26,28)/b25-18-
InChIKeyHRPUJJSWLDWOMQ-BWAHOGKJSA-N
MW453.52 g/mol
LogP4.11
Rot. Bonds8

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

(2E)-N-(3-nitrophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide (PubChem CID 135693056) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is (2E)-N-(3-nitrophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-(3-nitrophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
PubChem CID135693056
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name(2E)-N-(3-nitrophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
SMILESCCCC/C(=N/N=C1\NC(=O)CC(C(=O)Nc2cccc([N+](=O)[O-])c2)S1)c1ccccc1
InChIInChI=1S/C22H23N5O4S/c1-2-3-12-18(15-8-5-4-6-9-15)25-26-22-24-20(28)14-19(32-22)21(29)23-16-10-7-11-17(13-16)27(30)31/h4-11,13,19H,2-3,12,14H2,1H3,(H,23,29)(H,24,26,28)/b25-18-
InChIKeyHRPUJJSWLDWOMQ-BWAHOGKJSA-N
XLogP4.11
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 136910669
(2Z,6S)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 136772704
(6R)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 137231504
(2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135740633
(2Z)-N-(4-butoxyphenyl)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135468545
(2E)-2-(benzylidenehydrazinylidene)-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135698433
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
ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 135675055
4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide
CID 51105881
(6R)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxylic acid
CID 137230444
acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 137226816

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(3-nitrophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide?
The IUPAC name of (2E)-N-(3-nitrophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide (CID 135693056) is (2E)-N-(3-nitrophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (2E)-N-(3-nitrophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (2E)-N-(3-nitrophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide is CCCC/C(=N/N=C1\NC(=O)CC(C(=O)Nc2cccc([N+](=O)[O-])c2)S1)c1ccccc1.
What is the InChIKey of (2E)-N-(3-nitrophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide?
The InChIKey is HRPUJJSWLDWOMQ-BWAHOGKJSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-2-3-12-18(15-8-5-4-6-9-15)25-26-22-24-20(28)14-19(32-22)21(29)23-16-10-7-11-17(13-16)27(30)31/h4-11,13,19H,2-3,12,14H2,1H3,(H,23,29)(H,24,26,28)/b25-18-.
What are the key properties of (2E)-N-(3-nitrophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide?
(2E)-N-(3-nitrophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(3-nitrophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135693056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).