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

C20H19FN4O3S — CID 135740633

IUPAC(2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1cccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(\C)c3ccc(F)cc3)S2)c1
InChIInChI=1S/C20H19FN4O3S/c1-12(13-6-8-14(21)9-7-13)24-25-20-23-18(26)11-17(29-20)19(27)22-15-4-3-5-16(10-15)28-2/h3-10,17H,11H2,1-2H3,(H,22,27)(H,23,25,26)/b24-12-/t17-/m1/s1
InChIKeyCRFYJZGTKZXSDO-SAMUYDCASA-N
MW414.46 g/mol
LogP3.17
Rot. Bonds5

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

(2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135740633) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is (2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135740633
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name(2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1cccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(\C)c3ccc(F)cc3)S2)c1
InChIInChI=1S/C20H19FN4O3S/c1-12(13-6-8-14(21)9-7-13)24-25-20-23-18(26)11-17(29-20)19(27)22-15-4-3-5-16(10-15)28-2/h3-10,17H,11H2,1-2H3,(H,22,27)(H,23,25,26)/b24-12-/t17-/m1/s1
InChIKeyCRFYJZGTKZXSDO-SAMUYDCASA-N
XLogP3.17
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.17
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,6R)-N-(4-methoxyphenyl)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136906143
(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
(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
(2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135906137
(2E)-N-(4-bromophenyl)-2-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135671309
(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135922555
acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 137226816
(2E)-N-(4-chlorophenyl)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide;hydrochloride
CID 163326335
(2E)-N-(3-methoxyphenyl)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135800874
(2E)-2-(benzylidenehydrazinylidene)-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135698433

Frequently Asked Questions

What is the IUPAC name of (2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 135740633) is (2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is COc1cccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(\C)c3ccc(F)cc3)S2)c1.
What is the InChIKey of (2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is CRFYJZGTKZXSDO-SAMUYDCASA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-12(13-6-8-14(21)9-7-13)24-25-20-23-18(26)11-17(29-20)19(27)22-15-4-3-5-16(10-15)28-2/h3-10,17H,11H2,1-2H3,(H,22,27)(H,23,25,26)/b24-12-/t17-/m1/s1.
What are the key properties of (2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
(2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135740633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).