2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide

C20H15Cl3F3N3O2S — CID 3514507

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2cc(Cl)cc(Cl)c2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H15Cl3F3N3O2S/c1-2-29-17(30)9-16(18(31)27-13-6-10(21)5-11(22)7-13)32-19(29)28-12-3-4-15(23)14(8-12)20(24,25)26/h3-8,16H,2,9H2,1H3,(H,27,31)/b28-19-
InChIKeyNLKOZLBKCUTODJ-USHMODERSA-N
MW524.78 g/mol
LogP6.65
Rot. Bonds4

About 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide

2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3514507) has the molecular formula C20H15Cl3F3N3O2S and a molecular weight of 524.78 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3514507
Molecular FormulaC20H15Cl3F3N3O2S
Molecular Weight524.78 g/mol
Exact Mass522.99
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2cc(Cl)cc(Cl)c2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H15Cl3F3N3O2S/c1-2-29-17(30)9-16(18(31)27-13-6-10(21)5-11(22)7-13)32-19(29)28-12-3-4-15(23)14(8-12)20(24,25)26/h3-8,16H,2,9H2,1H3,(H,27,31)/b28-19-
InChIKeyNLKOZLBKCUTODJ-USHMODERSA-N
XLogP6.65
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 92905527
methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 5113036
4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 41244452
N-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4161927
N-(3,5-dichlorophenyl)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4142638
N-(3-chloro-4-methylphenyl)-2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5140673
N-(2-chlorophenyl)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3326916
ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3899376
(6R)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1419450
4-[[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140631
(6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 41244933
2-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3498476

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 3514507) is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)CC(C(=O)Nc2cc(Cl)cc(Cl)c2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is NLKOZLBKCUTODJ-USHMODERSA-N. The full InChI is InChI=1S/C20H15Cl3F3N3O2S/c1-2-29-17(30)9-16(18(31)27-13-6-10(21)5-11(22)7-13)32-19(29)28-12-3-4-15(23)14(8-12)20(24,25)26/h3-8,16H,2,9H2,1H3,(H,27,31)/b28-19-.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 524.78 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3514507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).