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

C21H19ClF3N3O3S — CID 1039362

IUPAC(6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2CC(=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-/t17-/m0/s1
InChIKeyZXVATUGGXIRBMC-KOBRTSCRSA-N
MW485.92 g/mol
LogP5.35
Rot. Bonds5

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

(6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 1039362) has the molecular formula C21H19ClF3N3O3S and a molecular weight of 485.92 g/mol. Its IUPAC name is (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID1039362
Molecular FormulaC21H19ClF3N3O3S
Molecular Weight485.92 g/mol
Exact Mass485.08
IUPAC Name(6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2CC(=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-/t17-/m0/s1
InChIKeyZXVATUGGXIRBMC-KOBRTSCRSA-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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Related Compounds

(2Z)-N-ethyl-3-(4-fluorobenzyl)-2-[(4-methoxyphenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 649352
N-(4-chlorophenyl)-2-[(4-methoxybenzyl)amino]-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 135401766
2-[(3,4-dichlorophenyl)amino]-N-(4-ethoxyphenyl)-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 135419159
(2Z)-3-{4-[chloro(difluoro)methoxy]phenyl}-N-(2-chlorophenyl)-2-(methylimino)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3917428
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl)acetamide
CID 16279734
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methoxyphenyl)amino]-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 135399248
(2E)-2-[(3-chloro-4-fluorophenyl)imino]-N-(4-methoxybenzyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135467283
(E)-N-(2-methoxyphenyl)-3-methyl-4-oxo-2-((3-(trifluoromethyl)phenyl)imino)-1,3-thiazinane-6-carboxamide
CID 3139974
(2Z)-2-[(4-ethoxyphenyl)imino]-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139993
(2Z)-N-(4-methoxyphenyl)-3-methyl-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazinane-6-carboxamide
CID 3386014
(2E)-2-{[4-chloro-3-(trifluoromethyl)phenyl]imino}-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3638878
(2Z)-N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazinane-6-carboxamide
CID 3723462

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 1039362) is (6S)-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 (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1.
What is the InChIKey of (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is ZXVATUGGXIRBMC-KOBRTSCRSA-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-/t17-/m0/s1.
What are the key properties of (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
(6S)-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 (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1039362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).