(2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide

C21H21FN4O3S — CID 135906137

IUPAC(2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(F)cc3)S2)cc1
InChIInChI=1S/C21H21FN4O3S/c1-3-29-17-10-8-16(9-11-17)23-20(28)18-12-19(27)24-21(30-18)26-25-13(2)14-4-6-15(22)7-5-14/h4-11,18H,3,12H2,1-2H3,(H,23,28)(H,24,26,27)/b25-13-/t18-/m1/s1
InChIKeyZMSXHUBTNVBIIN-BMLZXRGUSA-N
MW428.49 g/mol
LogP3.56
Rot. Bonds6

About (2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide

(2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135906137) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is (2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135906137
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name(2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(F)cc3)S2)cc1
InChIInChI=1S/C21H21FN4O3S/c1-3-29-17-10-8-16(9-11-17)23-20(28)18-12-19(27)24-21(30-18)26-25-13(2)14-4-6-15(22)7-5-14/h4-11,18H,3,12H2,1-2H3,(H,23,28)(H,24,26,27)/b25-13-/t18-/m1/s1
InChIKeyZMSXHUBTNVBIIN-BMLZXRGUSA-N
XLogP3.56
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.56
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)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 135408487
(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 136910669
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (CID 135906137) is (2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(F)cc3)S2)cc1.
What is the InChIKey of (2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is ZMSXHUBTNVBIIN-BMLZXRGUSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-3-29-17-10-8-16(9-11-17)23-20(28)18-12-19(27)24-21(30-18)26-25-13(2)14-4-6-15(22)7-5-14/h4-11,18H,3,12H2,1-2H3,(H,23,28)(H,24,26,27)/b25-13-/t18-/m1/s1.
What are the key properties of (2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
(2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135906137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).