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

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

N-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 4531329) has the molecular formula C27H23F4N3O3S and a molecular weight of 545.56 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name	N-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
PubChem CID	4531329
Molecular Formula	C27H23F4N3O3S
Molecular Weight	545.56 g/mol
Exact Mass	545.14
IUPAC Name	N-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES	COc1ccc(CCN2C(=O)CC(C(=O)Nc3ccccc3F)S/C2=N\c2cccc(C(F)(F)F)c2)cc1
InChI	InChI=1S/C27H23F4N3O3S/c1-37-20-11-9-17(10-12-20)13-14-34-24(35)16-23(25(36)33-22-8-3-2-7-21(22)28)38-26(34)32-19-6-4-5-18(15-19)27(29,30)31/h2-12,15,23H,13-14,16H2,1H3,(H,33,36)/b32-26-
InChIKey	MMBAKPRHFWAWRZ-FSRJSHLRSA-N
XLogP	6.06
TPSA	71.00 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 4531329) is N-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for N-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The canonical SMILES for N-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is COc1ccc(CCN2C(=O)CC(C(=O)Nc3ccccc3F)S/C2=N\c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of N-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The InChIKey is MMBAKPRHFWAWRZ-FSRJSHLRSA-N. The full InChI is InChI=1S/C27H23F4N3O3S/c1-37-20-11-9-17(10-12-20)13-14-34-24(35)16-23(25(36)33-22-8-3-2-7-21(22)28)38-26(34)32-19-6-4-5-18(15-19)27(29,30)31/h2-12,15,23H,13-14,16H2,1H3,(H,33,36)/b32-26-.

What are the key properties of N-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

N-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 545.56 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4531329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).