(2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide

C17H14Cl2N4O2S2 — CID 135549803

IUPAC(2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
SMILESC/C(=N\N=C1/NC(=O)CC(C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1cccs1
InChIInChI=1S/C17H14Cl2N4O2S2/c1-9(13-3-2-6-26-13)22-23-17-21-15(24)8-14(27-17)16(25)20-10-4-5-11(18)12(19)7-10/h2-7,14H,8H2,1H3,(H,20,25)(H,21,23,24)/b22-9+
InChIKeyRNUJKTAUFGGGHG-LSFURLLWSA-N
MW441.37 g/mol
LogP4.40
Rot. Bonds4

About (2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide

(2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide (PubChem CID 135549803) has the molecular formula C17H14Cl2N4O2S2 and a molecular weight of 441.37 g/mol. Its IUPAC name is (2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
PubChem CID135549803
Molecular FormulaC17H14Cl2N4O2S2
Molecular Weight441.37 g/mol
Exact Mass439.99
IUPAC Name(2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
SMILESC/C(=N\N=C1/NC(=O)CC(C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1cccs1
InChIInChI=1S/C17H14Cl2N4O2S2/c1-9(13-3-2-6-26-13)22-23-17-21-15(24)8-14(27-17)16(25)20-10-4-5-11(18)12(19)7-10/h2-7,14H,8H2,1H3,(H,20,25)(H,21,23,24)/b22-9+
InChIKeyRNUJKTAUFGGGHG-LSFURLLWSA-N
XLogP4.40
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.40
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-(3-chlorophenyl)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 135906167
4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 135601081
N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 135489609
ethyl 4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 135714961
(2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid
CID 135765195
4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 137226815
(6R)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 136711332
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
(2E)-N-(4-chlorophenyl)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide;hydrochloride
CID 163326335
(2E)-N-(3,4-dichlorophenyl)-2-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 137273863
(2E)-N-(3,4-dichlorophenyl)-2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135693167

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide?
The IUPAC name of (2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide (CID 135549803) is (2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide is C/C(=N\N=C1/NC(=O)CC(C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1cccs1.
What is the InChIKey of (2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide?
The InChIKey is RNUJKTAUFGGGHG-LSFURLLWSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2S2/c1-9(13-3-2-6-26-13)22-23-17-21-15(24)8-14(27-17)16(25)20-10-4-5-11(18)12(19)7-10/h2-7,14H,8H2,1H3,(H,20,25)(H,21,23,24)/b22-9+.
What are the key properties of (2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide?
(2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide has a molecular weight of 441.37 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135549803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).