3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C25H20FN3O4S — CID 5206673

IUPAC3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1
InChIInChI=1S/C25H20FN3O4S/c26-18-11-9-16(10-12-18)15-29-22(30)14-21(34-25(29)28-19-6-2-1-3-7-19)23(31)27-20-8-4-5-17(13-20)24(32)33/h1-13,21H,14-15H2,(H,27,31)(H,32,33)/b28-25-
InChIKeySYDBUGVITXJOPM-FVDSYPCUSA-N
MW477.52 g/mol
LogP4.68
Rot. Bonds6

About 3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid

3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 5206673) has the molecular formula C25H20FN3O4S and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID5206673
Molecular FormulaC25H20FN3O4S
Molecular Weight477.52 g/mol
Exact Mass477.12
IUPAC Name3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1
InChIInChI=1S/C25H20FN3O4S/c26-18-11-9-16(10-12-18)15-29-22(30)14-21(34-25(29)28-19-6-2-1-3-7-19)23(31)27-20-8-4-5-17(13-20)24(32)33/h1-13,21H,14-15H2,(H,27,31)(H,32,33)/b28-25-
InChIKeySYDBUGVITXJOPM-FVDSYPCUSA-N
XLogP4.68
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.68
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

3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4656660
3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 5206652
3-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4148606
(6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201221
(6S)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 40851132
4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 92847614
3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4060932
3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 4228254
(6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 42588772
N-(3-bromophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4112543
4-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4651087
3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4046882

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 5206673) is 3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1.
What is the InChIKey of 3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is SYDBUGVITXJOPM-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H20FN3O4S/c26-18-11-9-16(10-12-18)15-29-22(30)14-21(34-25(29)28-19-6-2-1-3-7-19)23(31)27-20-8-4-5-17(13-20)24(32)33/h1-13,21H,14-15H2,(H,27,31)(H,32,33)/b28-25-.
What are the key properties of 3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 477.52 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 5206673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).