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

C21H20F3N3O3S — CID 3411040

IUPAC3-ethyl-N-(3-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2cccc(OC)c2)S/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O3S/c1-3-27-18(28)12-17(19(29)25-15-8-5-9-16(11-15)30-2)31-20(27)26-14-7-4-6-13(10-14)21(22,23)24/h4-11,17H,3,12H2,1-2H3,(H,25,29)/b26-20-
InChIKeyDCCMSSUYWWBSHR-QOMWVZHYSA-N
MW451.47 g/mol
LogP4.69
Rot. Bonds5

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

3-ethyl-N-(3-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 3411040) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 3-ethyl-N-(3-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(3-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
PubChem CID3411040
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name3-ethyl-N-(3-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2cccc(OC)c2)S/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O3S/c1-3-27-18(28)12-17(19(29)25-15-8-5-9-16(11-15)30-2)31-20(27)26-14-7-4-6-13(10-14)21(22,23)24/h4-11,17H,3,12H2,1-2H3,(H,25,29)/b26-20-
InChIKeyDCCMSSUYWWBSHR-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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Related Compounds

3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3140640
3-ethyl-N-(4-methoxyphenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5058795
N-(3,5-dichlorophenyl)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4142638
(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 1213047
N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4198735
3-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4148606
(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-ethyl-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 25305939
3-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3290585
2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1217933
(6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1130064
ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4122387
(6S)-N-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 41066965

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(3-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-ethyl-N-(3-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 3411040) is 3-ethyl-N-(3-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-ethyl-N-(3-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-ethyl-N-(3-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is CCN1C(=O)CC(C(=O)Nc2cccc(OC)c2)S/C1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-ethyl-N-(3-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The InChIKey is DCCMSSUYWWBSHR-QOMWVZHYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-3-27-18(28)12-17(19(29)25-15-8-5-9-16(11-15)30-2)31-20(27)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 3-ethyl-N-(3-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
3-ethyl-N-(3-methoxyphenyl)-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 3-ethyl-N-(3-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3411040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).