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

C20H20BrN3O3S — CID 1130050

IUPAC(6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C20H20BrN3O3S/c1-3-24-18(25)12-17(19(26)22-14-6-4-13(21)5-7-14)28-20(24)23-15-8-10-16(27-2)11-9-15/h4-11,17H,3,12H2,1-2H3,(H,22,26)/b23-20-/t17-/m0/s1
InChIKeyQVUSDIKLTBWCOG-DVCONVQISA-N
MW462.37 g/mol
LogP4.44
Rot. Bonds5

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

(6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 1130050) has the molecular formula C20H20BrN3O3S and a molecular weight of 462.37 g/mol. Its IUPAC name is (6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID1130050
Molecular FormulaC20H20BrN3O3S
Molecular Weight462.37 g/mol
Exact Mass461.04
IUPAC Name(6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C20H20BrN3O3S/c1-3-24-18(25)12-17(19(26)22-14-6-4-13(21)5-7-14)28-20(24)23-15-8-10-16(27-2)11-9-15/h4-11,17H,3,12H2,1-2H3,(H,22,26)/b23-20-/t17-/m0/s1
InChIKeyQVUSDIKLTBWCOG-DVCONVQISA-N
XLogP4.44
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 54.44
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

N-(4-bromophenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4161197
4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4117528
3-ethyl-N-(4-methoxyphenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5058795
3-heptyl-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4578096
2-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3498476
(6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1128911
2-(4-bromophenyl)imino-3-ethyl-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3140027
N-(4-ethoxyphenyl)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139591
4-[[(6R)-3-ethyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 41067012
(6R)-2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 1128940
N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3523859
(6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1128910

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 1130050) is (6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(OC)cc1.
What is the InChIKey of (6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is QVUSDIKLTBWCOG-DVCONVQISA-N. The full InChI is InChI=1S/C20H20BrN3O3S/c1-3-24-18(25)12-17(19(26)22-14-6-4-13(21)5-7-14)28-20(24)23-15-8-10-16(27-2)11-9-15/h4-11,17H,3,12H2,1-2H3,(H,22,26)/b23-20-/t17-/m0/s1.
What are the key properties of (6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
(6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 462.37 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1130050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).