methyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate

C29H26F3N3O4S — CID 4101553

IUPACmethyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC(=O)N(CCCc3ccccc3)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C29H26F3N3O4S/c1-39-27(38)20-12-14-22(15-13-20)33-26(37)24-18-25(36)35(16-6-9-19-7-3-2-4-8-19)28(40-24)34-23-11-5-10-21(17-23)29(30,31)32/h2-5,7-8,10-15,17,24H,6,9,16,18H2,1H3,(H,33,37)/b34-28-
InChIKeySVPFDBAFKVABGW-BFYITVNDSA-N
MW569.61 g/mol
LogP6.09
Rot. Bonds8

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

methyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 4101553) has the molecular formula C29H26F3N3O4S and a molecular weight of 569.61 g/mol. Its IUPAC name is methyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
PubChem CID4101553
Molecular FormulaC29H26F3N3O4S
Molecular Weight569.61 g/mol
Exact Mass569.16
IUPAC Namemethyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC(=O)N(CCCc3ccccc3)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C29H26F3N3O4S/c1-39-27(38)20-12-14-22(15-13-20)33-26(37)24-18-25(36)35(16-6-9-19-7-3-2-4-8-19)28(40-24)34-23-11-5-10-21(17-23)29(30,31)32/h2-5,7-8,10-15,17,24H,6,9,16,18H2,1H3,(H,33,37)/b34-28-
InChIKeySVPFDBAFKVABGW-BFYITVNDSA-N
XLogP6.09
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 25322788
ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4122387
N-(2-fluorophenyl)-4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3304027
ethyl 4-[[(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98075516
N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 5100745
methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 40927200
ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5203774
3-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3290585
3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 5206652
N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4198735
3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3140640
N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 4255901

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 4101553) is methyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CC(=O)N(CCCc3ccccc3)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1.
What is the InChIKey of methyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The InChIKey is SVPFDBAFKVABGW-BFYITVNDSA-N. The full InChI is InChI=1S/C29H26F3N3O4S/c1-39-27(38)20-12-14-22(15-13-20)33-26(37)24-18-25(36)35(16-6-9-19-7-3-2-4-8-19)28(40-24)34-23-11-5-10-21(17-23)29(30,31)32/h2-5,7-8,10-15,17,24H,6,9,16,18H2,1H3,(H,33,37)/b34-28-.
What are the key properties of methyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate?
methyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 569.61 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 4101553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).