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

C23H23ClF3N3O3S — CID 3514509

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILESCCCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C23H23ClF3N3O3S/c1-3-11-33-16-8-5-14(6-9-16)28-21(32)19-13-20(31)30(4-2)22(34-19)29-15-7-10-18(24)17(12-15)23(25,26)27/h5-10,12,19H,3-4,11,13H2,1-2H3,(H,28,32)/b29-22-
InChIKeyDXSCIYHPUVGPHN-IADYIPOJSA-N
MW513.97 g/mol
LogP6.13
Rot. Bonds7

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

2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (PubChem CID 3514509) has the molecular formula C23H23ClF3N3O3S and a molecular weight of 513.97 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
PubChem CID3514509
Molecular FormulaC23H23ClF3N3O3S
Molecular Weight513.97 g/mol
Exact Mass513.11
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILESCCCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C23H23ClF3N3O3S/c1-3-11-33-16-8-5-14(6-9-16)28-21(32)19-13-20(31)30(4-2)22(34-19)29-15-7-10-18(24)17(12-15)23(25,26)27/h5-10,12,19H,3-4,11,13H2,1-2H3,(H,28,32)/b29-22-
InChIKeyDXSCIYHPUVGPHN-IADYIPOJSA-N
XLogP6.13
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.97
LogP ≤ 56.13
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
(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-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (CID 3514509) is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is CCCOc1ccc(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-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The InChIKey is DXSCIYHPUVGPHN-IADYIPOJSA-N. The full InChI is InChI=1S/C23H23ClF3N3O3S/c1-3-11-33-16-8-5-14(6-9-16)28-21(32)19-13-20(31)30(4-2)22(34-19)29-15-7-10-18(24)17(12-15)23(25,26)27/h5-10,12,19H,3-4,11,13H2,1-2H3,(H,28,32)/b29-22-.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 513.97 g/mol, XLogP of 6.13, 7 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-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3514509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).