(6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C21H22FN3O3S — CID 1130064

IUPAC(6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(F)cc3)S2)c1
InChIInChI=1S/C21H22FN3O3S/c1-3-25-19(26)13-18(29-21(25)24-15-10-8-14(22)9-11-15)20(27)23-16-6-5-7-17(12-16)28-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,23,27)/b24-21-/t18-/m0/s1
InChIKeyKYYFEHBFBWWQJR-YQMDHOPXSA-N
MW415.49 g/mol
LogP4.20
Rot. Bonds6

About (6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

(6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 1130064) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is (6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID1130064
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name(6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(F)cc3)S2)c1
InChIInChI=1S/C21H22FN3O3S/c1-3-25-19(26)13-18(29-21(25)24-15-10-8-14(22)9-11-15)20(27)23-16-6-5-7-17(12-16)28-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,23,27)/b24-21-/t18-/m0/s1
InChIKeyKYYFEHBFBWWQJR-YQMDHOPXSA-N
XLogP4.20
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 ≤ 54.20
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

(6S)-N-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 41066965
N-(3-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 4604016
(6R)-2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 1128940
N-(3-ethoxyphenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4546956
N-(4-ethoxyphenyl)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139591
(6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1414430
(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 1213047
N-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 4026125
ethyl 4-[[3-ethyl-6-[(4-fluorophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4618409
(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-ethyl-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 25305939
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
CID 5123263
2-(4-ethoxyphenyl)imino-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5213539

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 1130064) is (6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(F)cc3)S2)c1.
What is the InChIKey of (6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is KYYFEHBFBWWQJR-YQMDHOPXSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-3-25-19(26)13-18(29-21(25)24-15-10-8-14(22)9-11-15)20(27)23-16-6-5-7-17(12-16)28-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,23,27)/b24-21-/t18-/m0/s1.
What are the key properties of (6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
(6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1130064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).