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

C21H22FN3O3S — CID 649352

IUPACN-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCNC(=O)C1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(OC)cc2)S1
InChIInChI=1S/C21H22FN3O3S/c1-3-23-20(27)18-12-19(26)25(13-14-4-6-15(22)7-5-14)21(29-18)24-16-8-10-17(28-2)11-9-16/h4-11,18H,3,12-13H2,1-2H3,(H,23,27)/b24-21-
InChIKeyLMLAXPPOLPNFGW-FLFQWRMESA-N
MW415.49 g/mol
LogP3.49
Rot. Bonds6

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

N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 649352) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID649352
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC NameN-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCNC(=O)C1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(OC)cc2)S1
InChIInChI=1S/C21H22FN3O3S/c1-3-23-20(27)18-12-19(26)25(13-14-4-6-15(22)7-5-14)21(29-18)24-16-8-10-17(28-2)11-9-16/h4-11,18H,3,12-13H2,1-2H3,(H,23,27)/b24-21-
InChIKeyLMLAXPPOLPNFGW-FLFQWRMESA-N
XLogP3.49
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 649352) is N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is CCNC(=O)C1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(OC)cc2)S1.
What is the InChIKey of N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is LMLAXPPOLPNFGW-FLFQWRMESA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-3-23-20(27)18-12-19(26)25(13-14-4-6-15(22)7-5-14)21(29-18)24-16-8-10-17(28-2)11-9-16/h4-11,18H,3,12-13H2,1-2H3,(H,23,27)/b24-21-.
What are the key properties of N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 649352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).