(2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate

C22H14N4O12S2 — CID 54337480

IUPAC(2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate
SMILESO=C(On1c(O)ccc1O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)On3c(O)ccc3O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H14N4O12S2/c27-17-5-6-18(28)23(17)37-21(31)13-9-11(1-3-15(13)25(33)34)39-40-12-2-4-16(26(35)36)14(10-12)22(32)38-24-19(29)7-8-20(24)30/h1-10,27-30H
InChIKeyTWNMKXASERJENB-UHFFFAOYSA-N
MW590.50 g/mol
LogP3.27
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate

(2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate (PubChem CID 54337480) has the molecular formula C22H14N4O12S2 and a molecular weight of 590.50 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate
PubChem CID54337480
Molecular FormulaC22H14N4O12S2
Molecular Weight590.50 g/mol
Exact Mass590.00
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate
SMILESO=C(On1c(O)ccc1O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)On3c(O)ccc3O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H14N4O12S2/c27-17-5-6-18(28)23(17)37-21(31)13-9-11(1-3-15(13)25(33)34)39-40-12-2-4-16(26(35)36)14(10-12)22(32)38-24-19(29)7-8-20(24)30/h1-10,27-30H
InChIKeyTWNMKXASERJENB-UHFFFAOYSA-N
XLogP3.27
TPSA229.66 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.50
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate
CID 90819831
(2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate
CID 57012042
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid
CID 100996196
potassium 2-nitro-5-thiocyanatobenzoate
CID 131698398
5-methylsulfanyl-2-nitrobenzamide
CID 43091237
2-nitro-4-(phenyldisulfanyl)benzoic acid
CID 90208374
5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane
CID 172606325
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
CID 43445975
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate (CID 54337480) is (2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate is O=C(On1c(O)ccc1O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)On3c(O)ccc3O)c2)ccc1[N+](=O)[O-].
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate?
The InChIKey is TWNMKXASERJENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O12S2/c27-17-5-6-18(28)23(17)37-21(31)13-9-11(1-3-15(13)25(33)34)39-40-12-2-4-16(26(35)36)14(10-12)22(32)38-24-19(29)7-8-20(24)30/h1-10,27-30H.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate?
(2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate has a molecular weight of 590.50 g/mol, XLogP of 3.27, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate is sourced from PubChem (CID 54337480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).