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

C26H22N2O3S — CID 46945191

IUPAC4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
SMILESCc1cc(C#N)ccc1CN1C(=O)C(Cc2ccc(C(=O)O)cc2)Sc2c(C)cccc21
InChIInChI=1S/C26H22N2O3S/c1-16-4-3-5-22-24(16)32-23(13-18-6-9-20(10-7-18)26(30)31)25(29)28(22)15-21-11-8-19(14-27)12-17(21)2/h3-12,23H,13,15H2,1-2H3,(H,30,31)
InChIKeySZDHKMACABFGFI-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.12
Rot. Bonds5

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

4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid (PubChem CID 46945191) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
PubChem CID46945191
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
SMILESCc1cc(C#N)ccc1CN1C(=O)C(Cc2ccc(C(=O)O)cc2)Sc2c(C)cccc21
InChIInChI=1S/C26H22N2O3S/c1-16-4-3-5-22-24(16)32-23(13-18-6-9-20(10-7-18)26(30)31)25(29)28(22)15-21-11-8-19(14-27)12-17(21)2/h3-12,23H,13,15H2,1-2H3,(H,30,31)
InChIKeySZDHKMACABFGFI-UHFFFAOYSA-N
XLogP5.12
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 91559688
4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 75246842
3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 114481318
2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114484659
4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481351
1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114484692
4-[(4-cyano-2-methylphenyl)methylamino]benzamide
CID 114479640
4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114761409
1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 114484314
4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid
CID 91264407
3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile
CID 114482316
4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830374

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid (CID 46945191) is 4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid is Cc1cc(C#N)ccc1CN1C(=O)C(Cc2ccc(C(=O)O)cc2)Sc2c(C)cccc21.
What is the InChIKey of 4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The InChIKey is SZDHKMACABFGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-16-4-3-5-22-24(16)32-23(13-18-6-9-20(10-7-18)26(30)31)25(29)28(22)15-21-11-8-19(14-27)12-17(21)2/h3-12,23H,13,15H2,1-2H3,(H,30,31).
What are the key properties of 4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid?
4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid has a molecular weight of 442.54 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 46945191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).