4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid

C28H20N4O11S2 — CID 6335455

About 4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid

4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid (PubChem CID 6335455) has the molecular formula C28H20N4O11S2 and a molecular weight of 652.62 g/mol. Its IUPAC name is 4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid
• PubChem CID: 6335455
• Molecular Formula: C28H20N4O11S2
• Molecular Weight: 652.62 g/mol
• Exact Mass: 652.06
• IUPAC Name: 4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid
• SMILES: O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N\Nc1ccc(C(=O)O)cc1)C2=O)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
• InChI: InChI=1S/C28H20N4O11S2/c33-23-13-20(44(38,39)40)11-15-9-18(5-7-21(15)23)29-28(37)30-19-6-8-22-16(10-19)12-24(45(41,42)43)25(26(22)34)32-31-17-3-1-14(2-4-17)27(35)36/h1-13,31,33H,(H,35,36)(H2,29,30,37)(H,38,39,40)(H,41,42,43)/b32-25+
• InChIKey: UPZKYNYFRMXBDZ-WGPBWIAQSA-N
• XLogP: 4.03
• TPSA: 248.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.62
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid?

The IUPAC name of 4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid (CID 6335455) is 4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid.

What is the SMILES notation for 4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid?

The canonical SMILES for 4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid is O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N\Nc1ccc(C(=O)O)cc1)C2=O)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1.

What is the InChIKey of 4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid?

The InChIKey is UPZKYNYFRMXBDZ-WGPBWIAQSA-N. The full InChI is InChI=1S/C28H20N4O11S2/c33-23-13-20(44(38,39)40)11-15-9-18(5-7-21(15)23)29-28(37)30-19-6-8-22-16(10-19)12-24(45(41,42)43)25(26(22)34)32-31-17-3-1-14(2-4-17)27(35)36/h1-13,31,33H,(H,35,36)(H2,29,30,37)(H,38,39,40)(H,41,42,43)/b32-25+.

What are the key properties of 4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid?

4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid has a molecular weight of 652.62 g/mol, XLogP of 4.03, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 6335455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).