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

C20H20BrN3O3S — CID 1414430

IUPAC(6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Br)cc3)S2)c1
InChIInChI=1S/C20H20BrN3O3S/c1-3-27-16-6-4-5-15(11-16)22-19(26)17-12-18(25)24(2)20(28-17)23-14-9-7-13(21)8-10-14/h4-11,17H,3,12H2,1-2H3,(H,22,26)/b23-20-/t17-/m0/s1
InChIKeyCBHSGHSGNNBANA-DVCONVQISA-N
MW462.37 g/mol
LogP4.44
Rot. Bonds5

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

(6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 1414430) has the molecular formula C20H20BrN3O3S and a molecular weight of 462.37 g/mol. Its IUPAC name is (6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID1414430
Molecular FormulaC20H20BrN3O3S
Molecular Weight462.37 g/mol
Exact Mass461.04
IUPAC Name(6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Br)cc3)S2)c1
InChIInChI=1S/C20H20BrN3O3S/c1-3-27-16-6-4-5-15(11-16)22-19(26)17-12-18(25)24(2)20(28-17)23-14-9-7-13(21)8-10-14/h4-11,17H,3,12H2,1-2H3,(H,22,26)/b23-20-/t17-/m0/s1
InChIKeyCBHSGHSGNNBANA-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

2-(4-ethoxyphenyl)imino-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5213539
N-(3-ethoxyphenyl)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3140011
(6S)-2-(3-chloro-4-methylphenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1421266
2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4031930
(6S)-N-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 41066965
(6R)-N-(4-bromophenyl)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114350
ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4047939
(6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1130064
N-(3-ethoxyphenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4546956
(6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114374
N-(3-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 4604016
4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1114306

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 1414430) is (6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Br)cc3)S2)c1.
What is the InChIKey of (6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is CBHSGHSGNNBANA-DVCONVQISA-N. The full InChI is InChI=1S/C20H20BrN3O3S/c1-3-27-16-6-4-5-15(11-16)22-19(26)17-12-18(25)24(2)20(28-17)23-14-9-7-13(21)8-10-14/h4-11,17H,3,12H2,1-2H3,(H,22,26)/b23-20-/t17-/m0/s1.
What are the key properties of (6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
(6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-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)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1414430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).