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

C21H19ClF3N3O3S — CID 4165889

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H19ClF3N3O3S/c1-3-28-18(29)11-17(19(30)26-12-4-7-14(31-2)8-5-12)32-20(28)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-
InChIKeyBHBMAOHSGXPMHX-OOAXWGSJSA-N
MW485.92 g/mol
LogP5.35
Rot. Bonds5

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

2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4165889) 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-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID4165889
Molecular FormulaC21H19ClF3N3O3S
Molecular Weight485.92 g/mol
Exact Mass485.08
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H19ClF3N3O3S/c1-3-28-18(29)11-17(19(30)26-12-4-7-14(31-2)8-5-12)32-20(28)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-
InChIKeyBHBMAOHSGXPMHX-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-Methoxyphenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871297
(2Z)-N-ethyl-3-(4-fluorobenzyl)-2-[(4-methoxyphenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 649352
(2Z)-3-benzyl-2-[(4-methoxyphenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 661505
(2Z)-N-(4-fluorophenyl)-2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139951
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide
CID 24980498
N-(4-chlorophenyl)-2-[(4-methoxybenzyl)amino]-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 135401766
2-[(4-Methoxyphenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871315
2-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24978900
(2Z)-3-{4-[chloro(difluoro)methoxy]phenyl}-N-(2-chlorophenyl)-2-(methylimino)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3917428
2-[3-[2-(cyclohexen-1-yl)ethyl]-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 4626419
N-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 7246384
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl)acetamide
CID 16279734

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 4165889) is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)CC(C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is BHBMAOHSGXPMHX-OOAXWGSJSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3S/c1-3-28-18(29)11-17(19(30)26-12-4-7-14(31-2)8-5-12)32-20(28)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-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-methoxyphenyl)-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-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4165889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).