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

C21H22FN3O3S — CID 1131844

IUPAC(6S)-N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCNC(=O)[C@@H]1CC(=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-/t18-/m0/s1
InChIKeyLMLAXPPOLPNFGW-YQMDHOPXSA-N
MW415.49 g/mol
LogP3.49
Rot. Bonds6

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

(6S)-N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 1131844) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is (6S)-N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID1131844
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name(6S)-N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCNC(=O)[C@@H]1CC(=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-/t18-/m0/s1
InChIKeyLMLAXPPOLPNFGW-YQMDHOPXSA-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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Related Compounds

(6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201221
N-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 4216749
N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 5083274
2-(3-chlorophenyl)imino-N-ethyl-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 3587259
2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 5060945
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1141393
(6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1131830
3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3603814
(6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 42588424
(6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 42588772
methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4232702
3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3400044

Frequently Asked Questions

What is the IUPAC name of (6S)-N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 1131844) is (6S)-N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(OC)cc2)S1.
What is the InChIKey of (6S)-N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is LMLAXPPOLPNFGW-YQMDHOPXSA-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-/t18-/m0/s1.
What are the key properties of (6S)-N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
(6S)-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 (6S)-N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1131844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).