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

C20H17ClF3N3O2S — CID 3140585

IUPACN-(3-chlorophenyl)-3-ethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF3N3O2S/c1-2-27-17(28)11-16(18(29)25-15-8-4-6-13(21)10-15)30-19(27)26-14-7-3-5-12(9-14)20(22,23)24/h3-10,16H,2,11H2,1H3,(H,25,29)/b26-19-
InChIKeyJMJWMSJRMKHAHH-XHPQRKPJSA-N
MW455.89 g/mol
LogP5.34
Rot. Bonds4

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

N-(3-chlorophenyl)-3-ethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 3140585) has the molecular formula C20H17ClF3N3O2S and a molecular weight of 455.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-ethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-ethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
PubChem CID3140585
Molecular FormulaC20H17ClF3N3O2S
Molecular Weight455.89 g/mol
Exact Mass455.07
IUPAC NameN-(3-chlorophenyl)-3-ethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF3N3O2S/c1-2-27-17(28)11-16(18(29)25-15-8-4-6-13(21)10-15)30-19(27)26-14-7-3-5-12(9-14)20(22,23)24/h3-10,16H,2,11H2,1H3,(H,25,29)/b26-19-
InChIKeyJMJWMSJRMKHAHH-XHPQRKPJSA-N
XLogP5.34
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorophenyl)-3-ethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-3-ethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 3140585) is N-(3-chlorophenyl)-3-ethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-ethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-3-ethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is CCN1C(=O)CC(C(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(3-chlorophenyl)-3-ethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The InChIKey is JMJWMSJRMKHAHH-XHPQRKPJSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2S/c1-2-27-17(28)11-16(18(29)25-15-8-4-6-13(21)10-15)30-19(27)26-14-7-3-5-12(9-14)20(22,23)24/h3-10,16H,2,11H2,1H3,(H,25,29)/b26-19-.
What are the key properties of N-(3-chlorophenyl)-3-ethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
N-(3-chlorophenyl)-3-ethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 455.89 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-ethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3140585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).