3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid

C22H21F3N2O5S — CID 2882990

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid
SMILESCOc1ccc(CCN2C(=O)CC(C(=O)O)S/C2=N\c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C22H21F3N2O5S/c1-31-16-7-6-13(10-17(16)32-2)8-9-27-19(28)12-18(20(29)30)33-21(27)26-15-5-3-4-14(11-15)22(23,24)25/h3-7,10-11,18H,8-9,12H2,1-2H3,(H,29,30)/b26-21-
InChIKeyOFOLTIGNXOOKLJ-QLYXXIJNSA-N
MW482.48 g/mol
LogP4.37
Rot. Bonds7

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid

3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid (PubChem CID 2882990) has the molecular formula C22H21F3N2O5S and a molecular weight of 482.48 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid
PubChem CID2882990
Molecular FormulaC22H21F3N2O5S
Molecular Weight482.48 g/mol
Exact Mass482.11
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid
SMILESCOc1ccc(CCN2C(=O)CC(C(=O)O)S/C2=N\c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C22H21F3N2O5S/c1-31-16-7-6-13(10-17(16)32-2)8-9-27-19(28)12-18(20(29)30)33-21(27)26-15-5-3-4-14(11-15)22(23,24)25/h3-7,10-11,18H,8-9,12H2,1-2H3,(H,29,30)/b26-21-
InChIKeyOFOLTIGNXOOKLJ-QLYXXIJNSA-N
XLogP4.37
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid (CID 2882990) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid is COc1ccc(CCN2C(=O)CC(C(=O)O)S/C2=N\c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid?
The InChIKey is OFOLTIGNXOOKLJ-QLYXXIJNSA-N. The full InChI is InChI=1S/C22H21F3N2O5S/c1-31-16-7-6-13(10-17(16)32-2)8-9-27-19(28)12-18(20(29)30)33-21(27)26-15-5-3-4-14(11-15)22(23,24)25/h3-7,10-11,18H,8-9,12H2,1-2H3,(H,29,30)/b26-21-.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid?
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid has a molecular weight of 482.48 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 2882990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).