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

C20H17BrFN3O2S — CID 51388351

IUPAC(6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
SMILESC=CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C20H17BrFN3O2S/c1-2-11-25-18(26)12-17(19(27)23-15-7-3-13(21)4-8-15)28-20(25)24-16-9-5-14(22)6-10-16/h2-10,17H,1,11-12H2,(H,23,27)/b24-20-/t17-/m1/s1
InChIKeyNBTMDLCRUCGGRT-BJUXRVGASA-N
MW462.34 g/mol
LogP4.73
Rot. Bonds5

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

(6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide (PubChem CID 51388351) has the molecular formula C20H17BrFN3O2S and a molecular weight of 462.34 g/mol. Its IUPAC name is (6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
PubChem CID51388351
Molecular FormulaC20H17BrFN3O2S
Molecular Weight462.34 g/mol
Exact Mass461.02
IUPAC Name(6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
SMILESC=CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C20H17BrFN3O2S/c1-2-11-25-18(26)12-17(19(27)23-15-7-3-13(21)4-8-15)28-20(25)24-16-9-5-14(22)6-10-16/h2-10,17H,1,11-12H2,(H,23,27)/b24-20-/t17-/m1/s1
InChIKeyNBTMDLCRUCGGRT-BJUXRVGASA-N
XLogP4.73
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
CID 5123263
4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4117528
N-(4-fluorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 1299861
(6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1128910
(6S)-N-(4-fluorophenyl)-3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 51410730
(6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1130050
(6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 42591076
N-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
CID 4607954
2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 4229174
ethyl 4-[[3-ethyl-6-[(4-fluorophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4618409
2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4046877
2-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3498476

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide (CID 51388351) is (6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide is C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of (6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide?
The InChIKey is NBTMDLCRUCGGRT-BJUXRVGASA-N. The full InChI is InChI=1S/C20H17BrFN3O2S/c1-2-11-25-18(26)12-17(19(27)23-15-7-3-13(21)4-8-15)28-20(25)24-16-9-5-14(22)6-10-16/h2-10,17H,1,11-12H2,(H,23,27)/b24-20-/t17-/m1/s1.
What are the key properties of (6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide?
(6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide has a molecular weight of 462.34 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 51388351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).