N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide

C28H28FN3O4S — CID 3638157

IUPACN-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(NC(=O)C2CC(=O)N(CCc3ccc(OC)cc3)/C(=N/c3ccc(F)cc3)S2)cc1
InChIInChI=1S/C28H28FN3O4S/c1-3-36-24-14-10-21(11-15-24)30-27(34)25-18-26(33)32(17-16-19-4-12-23(35-2)13-5-19)28(37-25)31-22-8-6-20(29)7-9-22/h4-15,25H,3,16-18H2,1-2H3,(H,30,34)/b31-28-
InChIKeyXNQQMHWXNWJIHY-PNOGMODKSA-N
MW521.61 g/mol
LogP5.44
Rot. Bonds9

About N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide

N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3638157) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3638157
Molecular FormulaC28H28FN3O4S
Molecular Weight521.61 g/mol
Exact Mass521.18
IUPAC NameN-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(NC(=O)C2CC(=O)N(CCc3ccc(OC)cc3)/C(=N/c3ccc(F)cc3)S2)cc1
InChIInChI=1S/C28H28FN3O4S/c1-3-36-24-14-10-21(11-15-24)30-27(34)25-18-26(33)32(17-16-19-4-12-23(35-2)13-5-19)28(37-25)31-22-8-6-20(29)7-9-22/h4-15,25H,3,16-18H2,1-2H3,(H,30,34)/b31-28-
InChIKeyXNQQMHWXNWJIHY-PNOGMODKSA-N
XLogP5.44
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide 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

3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3400044
(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 98102215
(6R)-3-[2-(4-chlorophenyl)ethyl]-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201343
(6R)-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 92847595
(6R)-2-(4-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 98121433
2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 5083392
ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3478988
N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 4255901
N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 3993155
(6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 98084422
(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 98084421
(6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 42591076

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide (CID 3638157) is N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1ccc(NC(=O)C2CC(=O)N(CCc3ccc(OC)cc3)/C(=N/c3ccc(F)cc3)S2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is XNQQMHWXNWJIHY-PNOGMODKSA-N. The full InChI is InChI=1S/C28H28FN3O4S/c1-3-36-24-14-10-21(11-15-24)30-27(34)25-18-26(33)32(17-16-19-4-12-23(35-2)13-5-19)28(37-25)31-22-8-6-20(29)7-9-22/h4-15,25H,3,16-18H2,1-2H3,(H,30,34)/b31-28-.
What are the key properties of N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide?
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3638157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).