2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid

C25H17Cl3N6O9S2 — CID 170840583

IUPAC2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)O)ccc1NN=C(/C=N/c1cc(S(=O)(=O)O)cc(Nc2nc(Cl)nc(Cl)c2Cl)c1O)c1ccccc1
InChIInChI=1S/C25H17Cl3N6O9S2/c26-20-22(27)31-25(28)32-23(20)30-18-10-14(45(41,42)43)9-17(21(18)35)29-11-19(12-4-2-1-3-5-12)34-33-16-7-6-13(44(38,39)40)8-15(16)24(36)37/h1-11,33,35H,(H,36,37)(H,30,31,32)(H,38,39,40)(H,41,42,43)/b29-11+,34-19?
InChIKeyYXZLRMZYRDQMCT-RZCARFHOSA-N
MW715.94 g/mol
LogP5.30
Rot. Bonds10

About 2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid

2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid (PubChem CID 170840583) has the molecular formula C25H17Cl3N6O9S2 and a molecular weight of 715.94 g/mol. Its IUPAC name is 2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid.

Molecular Properties

Compound Name2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid
PubChem CID170840583
Molecular FormulaC25H17Cl3N6O9S2
Molecular Weight715.94 g/mol
Exact Mass713.96
IUPAC Name2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)O)ccc1NN=C(/C=N/c1cc(S(=O)(=O)O)cc(Nc2nc(Cl)nc(Cl)c2Cl)c1O)c1ccccc1
InChIInChI=1S/C25H17Cl3N6O9S2/c26-20-22(27)31-25(28)32-23(20)30-18-10-14(45(41,42)43)9-17(21(18)35)29-11-19(12-4-2-1-3-5-12)34-33-16-7-6-13(44(38,39)40)8-15(16)24(36)37/h1-11,33,35H,(H,36,37)(H,30,31,32)(H,38,39,40)(H,41,42,43)/b29-11+,34-19?
InChIKeyYXZLRMZYRDQMCT-RZCARFHOSA-N
XLogP5.30
TPSA240.83 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500715.94
LogP ≤ 55.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid?
The IUPAC name of 2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid (CID 170840583) is 2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid.
What is the SMILES notation for 2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid?
The canonical SMILES for 2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid is O=C(O)c1cc(S(=O)(=O)O)ccc1NN=C(/C=N/c1cc(S(=O)(=O)O)cc(Nc2nc(Cl)nc(Cl)c2Cl)c1O)c1ccccc1.
What is the InChIKey of 2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid?
The InChIKey is YXZLRMZYRDQMCT-RZCARFHOSA-N. The full InChI is InChI=1S/C25H17Cl3N6O9S2/c26-20-22(27)31-25(28)32-23(20)30-18-10-14(45(41,42)43)9-17(21(18)35)29-11-19(12-4-2-1-3-5-12)34-33-16-7-6-13(44(38,39)40)8-15(16)24(36)37/h1-11,33,35H,(H,36,37)(H,30,31,32)(H,38,39,40)(H,41,42,43)/b29-11+,34-19?.
What are the key properties of 2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid?
2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid has a molecular weight of 715.94 g/mol, XLogP of 5.30, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid is sourced from PubChem (CID 170840583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).