2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid

C23H19N3O7S — CID 18905317

IUPAC2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C23H19N3O7S/c1-13(21(28)24-16-7-10-20(27)19(12-16)23(30)31)34-18-4-2-3-15(11-18)25-22(29)14-5-8-17(9-6-14)26(32)33/h2-13,27H,1H3,(H,24,28)(H,25,29)(H,30,31)
InChIKeyCDMDAZQVBOJJHF-UHFFFAOYSA-N
MW481.49 g/mol
LogP4.37
Rot. Bonds8

About 2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid

2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 18905317) has the molecular formula C23H19N3O7S and a molecular weight of 481.49 g/mol. Its IUPAC name is 2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID18905317
Molecular FormulaC23H19N3O7S
Molecular Weight481.49 g/mol
Exact Mass481.09
IUPAC Name2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C23H19N3O7S/c1-13(21(28)24-16-7-10-20(27)19(12-16)23(30)31)34-18-4-2-3-15(11-18)25-22(29)14-5-8-17(9-6-14)26(32)33/h2-13,27H,1H3,(H,24,28)(H,25,29)(H,30,31)
InChIKeyCDMDAZQVBOJJHF-UHFFFAOYSA-N
XLogP4.37
TPSA158.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

Analyze 2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid with MolForge

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Related Compounds

N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905271
N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905275
N-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905266
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905320
2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18905245
4-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096034
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18904994
N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 19298541
N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905849
N-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905300
2-hydroxy-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907189
2-[[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 92759160

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid (CID 18905317) is 2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid is CC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is CDMDAZQVBOJJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O7S/c1-13(21(28)24-16-7-10-20(27)19(12-16)23(30)31)34-18-4-2-3-15(11-18)25-22(29)14-5-8-17(9-6-14)26(32)33/h2-13,27H,1H3,(H,24,28)(H,25,29)(H,30,31).
What are the key properties of 2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 481.49 g/mol, XLogP of 4.37, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 18905317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).