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

C20H18F3N3O3S — CID 3139974

IUPACN-(2-methoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1CC(=O)N(C)/C(=N/c2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C20H18F3N3O3S/c1-26-17(27)11-16(18(28)25-14-8-3-4-9-15(14)29-2)30-19(26)24-13-7-5-6-12(10-13)20(21,22)23/h3-10,16H,11H2,1-2H3,(H,25,28)/b24-19-
InChIKeyNFRBCGMNNCSQIX-CLCOLTQESA-N
MW437.44 g/mol
LogP4.30
Rot. Bonds4

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

N-(2-methoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 3139974) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
PubChem CID3139974
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC NameN-(2-methoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1CC(=O)N(C)/C(=N/c2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C20H18F3N3O3S/c1-26-17(27)11-16(18(28)25-14-8-3-4-9-15(14)29-2)30-19(26)24-13-7-5-6-12(10-13)20(21,22)23/h3-10,16H,11H2,1-2H3,(H,25,28)/b24-19-
InChIKeyNFRBCGMNNCSQIX-CLCOLTQESA-N
XLogP4.30
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.30
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-(2-methoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 3139974) is N-(2-methoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is COc1ccccc1NC(=O)C1CC(=O)N(C)/C(=N/c2cccc(C(F)(F)F)c2)S1.
What is the InChIKey of N-(2-methoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The InChIKey is NFRBCGMNNCSQIX-CLCOLTQESA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-26-17(27)11-16(18(28)25-14-8-3-4-9-15(14)29-2)30-19(26)24-13-7-5-6-12(10-13)20(21,22)23/h3-10,16H,11H2,1-2H3,(H,25,28)/b24-19-.
What are the key properties of N-(2-methoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
N-(2-methoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 437.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3139974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).