(2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C17H14BrFN4O2S2 — CID 135648383

IUPAC(2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESC/C(=N\N=C1/NC(=O)CC(C(=O)Nc2ccc(F)cc2)S1)c1ccc(Br)s1
InChIInChI=1S/C17H14BrFN4O2S2/c1-9(12-6-7-14(18)26-12)22-23-17-21-15(24)8-13(27-17)16(25)20-11-4-2-10(19)3-5-11/h2-7,13H,8H2,1H3,(H,20,25)(H,21,23,24)/b22-9+
InChIKeyZGAHLMOFZSJPNJ-LSFURLLWSA-N
MW469.36 g/mol
LogP3.99
Rot. Bonds4

About (2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

(2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135648383) has the molecular formula C17H14BrFN4O2S2 and a molecular weight of 469.36 g/mol. Its IUPAC name is (2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135648383
Molecular FormulaC17H14BrFN4O2S2
Molecular Weight469.36 g/mol
Exact Mass467.97
IUPAC Name(2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESC/C(=N\N=C1/NC(=O)CC(C(=O)Nc2ccc(F)cc2)S1)c1ccc(Br)s1
InChIInChI=1S/C17H14BrFN4O2S2/c1-9(12-6-7-14(18)26-12)22-23-17-21-15(24)8-13(27-17)16(25)20-11-4-2-10(19)3-5-11/h2-7,13H,8H2,1H3,(H,20,25)(H,21,23,24)/b22-9+
InChIKeyZGAHLMOFZSJPNJ-LSFURLLWSA-N
XLogP3.99
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 53.99
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

(2E)-N-(4-chlorophenyl)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide;hydrochloride
CID 163326335
acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 137226816
(2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135906137
N-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135441837
(2Z,6R)-N-(4-bromophenyl)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136750792
4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 135601081
N-(4-bromophenyl)-2-[(E)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 137221017
(2E)-N-(4-bromophenyl)-2-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135671309
(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
N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 135489609
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 (2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 135648383) is (2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is C/C(=N\N=C1/NC(=O)CC(C(=O)Nc2ccc(F)cc2)S1)c1ccc(Br)s1.
What is the InChIKey of (2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is ZGAHLMOFZSJPNJ-LSFURLLWSA-N. The full InChI is InChI=1S/C17H14BrFN4O2S2/c1-9(12-6-7-14(18)26-12)22-23-17-21-15(24)8-13(27-17)16(25)20-11-4-2-10(19)3-5-11/h2-7,13H,8H2,1H3,(H,20,25)(H,21,23,24)/b22-9+.
What are the key properties of (2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
(2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 469.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-1-(5-bromothiophen-2-yl)ethylidenehydrazinylidene]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135648383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).