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

C19H16BrN3O4S — CID 1114306

IUPAC4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Br)cc1
InChIInChI=1S/C19H16BrN3O4S/c1-23-16(24)10-15(28-19(23)22-14-8-4-12(20)5-9-14)17(25)21-13-6-2-11(3-7-13)18(26)27/h2-9,15H,10H2,1H3,(H,21,25)(H,26,27)/b22-19-/t15-/m1/s1
InChIKeyJBJHRNQJFZNFQQ-GTOLFZDISA-N
MW462.33 g/mol
LogP3.74
Rot. Bonds4

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

4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 1114306) has the molecular formula C19H16BrN3O4S and a molecular weight of 462.33 g/mol. Its IUPAC name is 4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID1114306
Molecular FormulaC19H16BrN3O4S
Molecular Weight462.33 g/mol
Exact Mass461.00
IUPAC Name4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Br)cc1
InChIInChI=1S/C19H16BrN3O4S/c1-23-16(24)10-15(28-19(23)22-14-8-4-12(20)5-9-14)17(25)21-13-6-2-11(3-7-13)18(26)27/h2-9,15H,10H2,1H3,(H,21,25)(H,26,27)/b22-19-/t15-/m1/s1
InChIKeyJBJHRNQJFZNFQQ-GTOLFZDISA-N
XLogP3.74
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4117528
4-[[(6R)-2-(3,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1234737
(6S)-N-(4-bromophenyl)-3-methyl-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide
CID 7025824
(6R)-3-methyl-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 699214
N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3523859
N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3619455
methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3139953
methyl 4-[[2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4089654
4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3139939
(6R)-N-(4-bromophenyl)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114350
N-(4-methoxyphenyl)-3-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139917
(6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1414430

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 1114306) is 4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Br)cc1.
What is the InChIKey of 4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is JBJHRNQJFZNFQQ-GTOLFZDISA-N. The full InChI is InChI=1S/C19H16BrN3O4S/c1-23-16(24)10-15(28-19(23)22-14-8-4-12(20)5-9-14)17(25)21-13-6-2-11(3-7-13)18(26)27/h2-9,15H,10H2,1H3,(H,21,25)(H,26,27)/b22-19-/t15-/m1/s1.
What are the key properties of 4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 462.33 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1114306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).