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

C21H22FN3O4S — CID 3141795

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(CCN2C(=O)CC(C(N)=O)S/C2=N\c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H22FN3O4S/c1-28-16-8-3-13(11-17(16)29-2)9-10-25-19(26)12-18(20(23)27)30-21(25)24-15-6-4-14(22)5-7-15/h3-8,11,18H,9-10,12H2,1-2H3,(H2,23,27)/b24-21-
InChIKeyGBNDADKKVZCDAO-FLFQWRMESA-N
MW431.49 g/mol
LogP2.89
Rot. Bonds7

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

3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3141795) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3141795
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(CCN2C(=O)CC(C(N)=O)S/C2=N\c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H22FN3O4S/c1-28-16-8-3-13(11-17(16)29-2)9-10-25-19(26)12-18(20(23)27)30-21(25)24-15-6-4-14(22)5-7-15/h3-8,11,18H,9-10,12H2,1-2H3,(H2,23,27)/b24-21-
InChIKeyGBNDADKKVZCDAO-FLFQWRMESA-N
XLogP2.89
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.89
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]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 3141795) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(CCN2C(=O)CC(C(N)=O)S/C2=N\c2ccc(F)cc2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is GBNDADKKVZCDAO-FLFQWRMESA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-28-16-8-3-13(11-17(16)29-2)9-10-25-19(26)12-18(20(23)27)30-21(25)24-15-6-4-14(22)5-7-15/h3-8,11,18H,9-10,12H2,1-2H3,(H2,23,27)/b24-21-.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 2.89, 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]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3141795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).