4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid

C25H22N2O3S — CID 91559688

IUPAC4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
SMILES[H]/N=C/c1ccc(CN2C(=O)C(Cc3ccc(C(=O)O)cc3)Sc3c(C)cccc32)cc1
InChIInChI=1S/C25H22N2O3S/c1-16-3-2-4-21-23(16)31-22(13-17-9-11-20(12-10-17)25(29)30)24(28)27(21)15-19-7-5-18(14-26)6-8-19/h2-12,14,22,26H,13,15H2,1H3,(H,29,30)/b26-14+
InChIKeyNGVLKWHJGJABNL-VULFUBBASA-N
MW430.53 g/mol
LogP4.94
Rot. Bonds6

About 4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid

4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid (PubChem CID 91559688) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
PubChem CID91559688
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
SMILES[H]/N=C/c1ccc(CN2C(=O)C(Cc3ccc(C(=O)O)cc3)Sc3c(C)cccc32)cc1
InChIInChI=1S/C25H22N2O3S/c1-16-3-2-4-21-23(16)31-22(13-17-9-11-20(12-10-17)25(29)30)24(28)27(21)15-19-7-5-18(14-26)6-8-19/h2-12,14,22,26H,13,15H2,1H3,(H,29,30)/b26-14+
InChIKeyNGVLKWHJGJABNL-VULFUBBASA-N
XLogP4.94
TPSA81.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 46945191
4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 75246842
4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 46947171
4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830374
(5R)-5-benzyl-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126150111
1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid
CID 151920961
(2Z,5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 40972053
4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830390
(5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126156151
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
4-[[5-[(2-methylphenyl)methyl]-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830391
(3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid
CID 122194356

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid (CID 91559688) is 4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid is [H]/N=C/c1ccc(CN2C(=O)C(Cc3ccc(C(=O)O)cc3)Sc3c(C)cccc32)cc1.
What is the InChIKey of 4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The InChIKey is NGVLKWHJGJABNL-VULFUBBASA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-16-3-2-4-21-23(16)31-22(13-17-9-11-20(12-10-17)25(29)30)24(28)27(21)15-19-7-5-18(14-26)6-8-19/h2-12,14,22,26H,13,15H2,1H3,(H,29,30)/b26-14+.
What are the key properties of 4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid?
4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid has a molecular weight of 430.53 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 91559688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).