2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid

C21H18N2O5S — CID 69012306

IUPAC2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2CNc2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C21H18N2O5S/c1-13-2-6-17(7-3-13)29-20-9-5-16(23(27)28)10-14(20)12-22-15-4-8-19(24)18(11-15)21(25)26/h2-11,22,24H,12H2,1H3,(H,25,26)
InChIKeyVOCPMISXDAIARR-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.07
Rot. Bonds7

About 2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid

2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid (PubChem CID 69012306) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
PubChem CID69012306
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2CNc2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C21H18N2O5S/c1-13-2-6-17(7-3-13)29-20-9-5-16(23(27)28)10-14(20)12-22-15-4-8-19(24)18(11-15)21(25)26/h2-11,22,24H,12H2,1H3,(H,25,26)
InChIKeyVOCPMISXDAIARR-UHFFFAOYSA-N
XLogP5.07
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid
CID 174571987
2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 69009753
2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol
CID 87653898
4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol
CID 69010523
1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-2-phenylhydrazine
CID 169385478
2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 87656411
4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 69014427
2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
CID 160792735
4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol
CID 69012664
2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid
CID 826760
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid (CID 69012306) is 2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid is Cc1ccc(Sc2ccc([N+](=O)[O-])cc2CNc2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid?
The InChIKey is VOCPMISXDAIARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-13-2-6-17(7-3-13)29-20-9-5-16(23(27)28)10-14(20)12-22-15-4-8-19(24)18(11-15)21(25)26/h2-11,22,24H,12H2,1H3,(H,25,26).
What are the key properties of 2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid?
2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid has a molecular weight of 410.45 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid is sourced from PubChem (CID 69012306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).