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

C25H27ClF3N3O3S — CID 4054929

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCCCCCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C25H27ClF3N3O3S/c1-3-4-5-6-13-35-18-10-7-16(8-11-18)30-23(34)21-15-22(33)32(2)24(36-21)31-17-9-12-20(26)19(14-17)25(27,28)29/h7-12,14,21H,3-6,13,15H2,1-2H3,(H,30,34)/b31-24-
InChIKeyGUAUNGQESITBID-QLTSDVKISA-N
MW542.02 g/mol
LogP6.91
Rot. Bonds9

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

2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4054929) has the molecular formula C25H27ClF3N3O3S and a molecular weight of 542.02 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID4054929
Molecular FormulaC25H27ClF3N3O3S
Molecular Weight542.02 g/mol
Exact Mass541.14
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCCCCCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C25H27ClF3N3O3S/c1-3-4-5-6-13-35-18-10-7-16(8-11-18)30-23(34)21-15-22(33)32(2)24(36-21)31-17-9-12-20(26)19(14-17)25(27,28)29/h7-12,14,21H,3-6,13,15H2,1-2H3,(H,30,34)/b31-24-
InChIKeyGUAUNGQESITBID-QLTSDVKISA-N
XLogP6.91
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.02
LogP ≤ 56.91
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
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 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 4054929) is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CCCCCCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is GUAUNGQESITBID-QLTSDVKISA-N. The full InChI is InChI=1S/C25H27ClF3N3O3S/c1-3-4-5-6-13-35-18-10-7-16(8-11-18)30-23(34)21-15-22(33)32(2)24(36-21)31-17-9-12-20(26)19(14-17)25(27,28)29/h7-12,14,21H,3-6,13,15H2,1-2H3,(H,30,34)/b31-24-.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 542.02 g/mol, XLogP of 6.91, 9 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-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4054929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).