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

C19H17BrFN3O2S — CID 1128910

IUPAC(6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc(F)c1
InChIInChI=1S/C19H17BrFN3O2S/c1-2-24-17(25)11-16(18(26)22-14-8-6-12(20)7-9-14)27-19(24)23-15-5-3-4-13(21)10-15/h3-10,16H,2,11H2,1H3,(H,22,26)/b23-19-/t16-/m1/s1
InChIKeyLRYMZIQDOPTQCD-LTUQMTLXSA-N
MW450.33 g/mol
LogP4.57
Rot. Bonds4

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

(6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 1128910) has the molecular formula C19H17BrFN3O2S and a molecular weight of 450.33 g/mol. Its IUPAC name is (6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID1128910
Molecular FormulaC19H17BrFN3O2S
Molecular Weight450.33 g/mol
Exact Mass449.02
IUPAC Name(6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc(F)c1
InChIInChI=1S/C19H17BrFN3O2S/c1-2-24-17(25)11-16(18(26)22-14-8-6-12(20)7-9-14)27-19(24)23-15-5-3-4-13(21)10-15/h3-10,16H,2,11H2,1H3,(H,22,26)/b23-19-/t16-/m1/s1
InChIKeyLRYMZIQDOPTQCD-LTUQMTLXSA-N
XLogP4.57
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 1282163
(6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 40617769
3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3140640
(6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1128911
4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4117528
(6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1130050
2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 4229174
(6S)-N-(4-fluorophenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114343
2-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3498476
3-ethyl-N-(4-methoxyphenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5058795
(6R)-2-(3-fluorophenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114290
(6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
CID 51388351

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 1128910) is (6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc(F)c1.
What is the InChIKey of (6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is LRYMZIQDOPTQCD-LTUQMTLXSA-N. The full InChI is InChI=1S/C19H17BrFN3O2S/c1-2-24-17(25)11-16(18(26)22-14-8-6-12(20)7-9-14)27-19(24)23-15-5-3-4-13(21)10-15/h3-10,16H,2,11H2,1H3,(H,22,26)/b23-19-/t16-/m1/s1.
What are the key properties of (6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
(6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 450.33 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1128910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).