ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

C25H25ClF3N3O4S — CID 3899376

IUPACethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCCCCN1C(=O)CC(C(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H25ClF3N3O4S/c1-3-5-12-32-21(33)14-20(22(34)30-16-8-6-15(7-9-16)23(35)36-4-2)37-24(32)31-17-10-11-19(26)18(13-17)25(27,28)29/h6-11,13,20H,3-5,12,14H2,1-2H3,(H,30,34)/b31-24-
InChIKeyWYJRZNMKEOWPRU-QLTSDVKISA-N
MW556.01 g/mol
LogP6.30
Rot. Bonds8

About ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 3899376) has the molecular formula C25H25ClF3N3O4S and a molecular weight of 556.01 g/mol. Its IUPAC name is ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
PubChem CID3899376
Molecular FormulaC25H25ClF3N3O4S
Molecular Weight556.01 g/mol
Exact Mass555.12
IUPAC Nameethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCCCCN1C(=O)CC(C(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H25ClF3N3O4S/c1-3-5-12-32-21(33)14-20(22(34)30-16-8-6-15(7-9-16)23(35)36-4-2)37-24(32)31-17-10-11-19(26)18(13-17)25(27,28)29/h6-11,13,20H,3-5,12,14H2,1-2H3,(H,30,34)/b31-24-
InChIKeyWYJRZNMKEOWPRU-QLTSDVKISA-N
XLogP6.30
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.01
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 25304889
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3514507
4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140632
ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5203774
(6R)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1419450
ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98062630
ethyl 4-[[3-ethyl-6-[(4-fluorophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4618409
ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4263876
4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98074666
ethyl 4-[[(6S)-2-(4-chlorophenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98075662
4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3924372
methyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5180966

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 3899376) is ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is CCCCN1C(=O)CC(C(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The InChIKey is WYJRZNMKEOWPRU-QLTSDVKISA-N. The full InChI is InChI=1S/C25H25ClF3N3O4S/c1-3-5-12-32-21(33)14-20(22(34)30-16-8-6-15(7-9-16)23(35)36-4-2)37-24(32)31-17-10-11-19(26)18(13-17)25(27,28)29/h6-11,13,20H,3-5,12,14H2,1-2H3,(H,30,34)/b31-24-.
What are the key properties of ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 556.01 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 3899376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).