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

C26H29ClF3N3O3S — CID 3514510

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCCCCCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C26H29ClF3N3O3S/c1-3-5-6-7-14-36-19-11-8-17(9-12-19)31-24(35)22-16-23(34)33(4-2)25(37-22)32-18-10-13-21(27)20(15-18)26(28,29)30/h8-13,15,22H,3-7,14,16H2,1-2H3,(H,31,35)/b32-25-
InChIKeyAMGJGPXUHDTUKS-MKCFTUBBSA-N
MW556.05 g/mol
LogP7.30
Rot. Bonds10

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

2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3514510) has the molecular formula C26H29ClF3N3O3S and a molecular weight of 556.05 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3514510
Molecular FormulaC26H29ClF3N3O3S
Molecular Weight556.05 g/mol
Exact Mass555.16
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCCCCCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C26H29ClF3N3O3S/c1-3-5-6-7-14-36-19-11-8-17(9-12-19)31-24(35)22-16-23(34)33(4-2)25(37-22)32-18-10-13-21(27)20(15-18)26(28,29)30/h8-13,15,22H,3-7,14,16H2,1-2H3,(H,31,35)/b32-25-
InChIKeyAMGJGPXUHDTUKS-MKCFTUBBSA-N
XLogP7.30
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.05
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
(2Z)-3-benzyl-2-[(4-methoxyphenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 661505
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-[(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
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 9551026
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 3514510) is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CCCCCCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is AMGJGPXUHDTUKS-MKCFTUBBSA-N. The full InChI is InChI=1S/C26H29ClF3N3O3S/c1-3-5-6-7-14-36-19-11-8-17(9-12-19)31-24(35)22-16-23(34)33(4-2)25(37-22)32-18-10-13-21(27)20(15-18)26(28,29)30/h8-13,15,22H,3-7,14,16H2,1-2H3,(H,31,35)/b32-25-.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 556.05 g/mol, XLogP of 7.30, 10 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-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3514510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).