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

C21H19ClF3N3O3S — CID 5138494

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C21H19ClF3N3O3S/c1-3-31-14-7-4-12(5-8-14)26-19(30)17-11-18(29)28(2)20(32-17)27-13-6-9-16(22)15(10-13)21(23,24)25/h4-10,17H,3,11H2,1-2H3,(H,26,30)/b27-20-
InChIKeyZXVATUGGXIRBMC-OOAXWGSJSA-N
MW485.92 g/mol
LogP5.35
Rot. Bonds5

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

2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 5138494) has the molecular formula C21H19ClF3N3O3S and a molecular weight of 485.92 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID5138494
Molecular FormulaC21H19ClF3N3O3S
Molecular Weight485.92 g/mol
Exact Mass485.08
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C21H19ClF3N3O3S/c1-3-31-14-7-4-12(5-8-14)26-19(30)17-11-18(29)28(2)20(32-17)27-13-6-9-16(22)15(10-13)21(23,24)25/h4-10,17H,3,11H2,1-2H3,(H,26,30)/b27-20-
InChIKeyZXVATUGGXIRBMC-OOAXWGSJSA-N
XLogP5.35
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.92
LogP ≤ 55.35
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 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 5138494) is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is ZXVATUGGXIRBMC-OOAXWGSJSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3S/c1-3-31-14-7-4-12(5-8-14)26-19(30)17-11-18(29)28(2)20(32-17)27-13-6-9-16(22)15(10-13)21(23,24)25/h4-10,17H,3,11H2,1-2H3,(H,26,30)/b27-20-.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 485.92 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 5138494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).