4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C20H18BrN3O4S — CID 4117528

IUPAC4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O4S/c1-2-24-17(25)11-16(29-20(24)23-15-9-5-13(21)6-10-15)18(26)22-14-7-3-12(4-8-14)19(27)28/h3-10,16H,2,11H2,1H3,(H,22,26)(H,27,28)/b23-20-
InChIKeySTWCSFZDDFTOCF-ATJXCDBQSA-N
MW476.35 g/mol
LogP4.13
Rot. Bonds5

About 4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 4117528) has the molecular formula C20H18BrN3O4S and a molecular weight of 476.35 g/mol. Its IUPAC name is 4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID4117528
Molecular FormulaC20H18BrN3O4S
Molecular Weight476.35 g/mol
Exact Mass475.02
IUPAC Name4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O4S/c1-2-24-17(25)11-16(29-20(24)23-15-9-5-13(21)6-10-15)18(26)22-14-7-3-12(4-8-14)19(27)28/h3-10,16H,2,11H2,1H3,(H,22,26)(H,27,28)/b23-20-
InChIKeySTWCSFZDDFTOCF-ATJXCDBQSA-N
XLogP4.13
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140631
4-[[(6R)-3-ethyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 41067012
(6S)-N-(4-bromophenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1130050
4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140632
4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1114306
2-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3498476
4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 41244452
(6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1128911
4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 40971447
(6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1128910
methyl 4-[[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3253755
ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3435805

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 4117528) is 4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is CCN1C(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Br)cc1.
What is the InChIKey of 4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is STWCSFZDDFTOCF-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18BrN3O4S/c1-2-24-17(25)11-16(29-20(24)23-15-9-5-13(21)6-10-15)18(26)22-14-7-3-12(4-8-14)19(27)28/h3-10,16H,2,11H2,1H3,(H,22,26)(H,27,28)/b23-20-.
What are the key properties of 4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 476.35 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 4117528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).