N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

C21H20F3N3O3S — CID 3723462

IUPACN-(3-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILESCCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(C(F)(F)F)c3)S2)c1
InChIInChI=1S/C21H20F3N3O3S/c1-3-30-16-9-5-8-15(11-16)25-19(29)17-12-18(28)27(2)20(31-17)26-14-7-4-6-13(10-14)21(22,23)24/h4-11,17H,3,12H2,1-2H3,(H,25,29)/b26-20-
InChIKeyXSKUWPQQXALQKQ-QOMWVZHYSA-N
MW451.47 g/mol
LogP4.69
Rot. Bonds5

About N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 3723462) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
PubChem CID3723462
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC NameN-(3-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILESCCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(C(F)(F)F)c3)S2)c1
InChIInChI=1S/C21H20F3N3O3S/c1-3-30-16-9-5-8-15(11-16)25-19(29)17-12-18(28)27(2)20(31-17)26-14-7-4-6-13(10-14)21(22,23)24/h4-11,17H,3,12H2,1-2H3,(H,25,29)/b26-20-
InChIKeyXSKUWPQQXALQKQ-QOMWVZHYSA-N
XLogP4.69
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 3723462) is N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is CCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(C(F)(F)F)c3)S2)c1.
What is the InChIKey of N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The InChIKey is XSKUWPQQXALQKQ-QOMWVZHYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-3-30-16-9-5-8-15(11-16)25-19(29)17-12-18(28)27(2)20(31-17)26-14-7-4-6-13(10-14)21(22,23)24/h4-11,17H,3,12H2,1-2H3,(H,25,29)/b26-20-.
What are the key properties of N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3723462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).