4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid

C24H26N6O5S — CID 87249869

About 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid

4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid (PubChem CID 87249869) has the molecular formula C24H26N6O5S and a molecular weight of 510.58 g/mol. Its IUPAC name is 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid.

Molecular Properties

• Compound Name: 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
• PubChem CID: 87249869
• Molecular Formula: C24H26N6O5S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.17
• IUPAC Name: 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
• SMILES: C/C(=N/NC(=S)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)c1nn(C)c(-c2ccc(C(C)(C)C)cc2)c1O
• InChI: InChI=1S/C24H26N6O5S/c1-13(26-27-23(36)25-16-10-11-17(22(32)33)18(12-16)30(34)35)19-21(31)20(29(5)28-19)14-6-8-15(9-7-14)24(2,3)4/h6-12,31H,1-5H3,(H,32,33)(H2,25,27,36)/b26-13-
• InChIKey: WJPHYYFGERNKJM-ZMFRSBBQSA-N
• XLogP: 4.41
• TPSA: 154.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid?

The IUPAC name of 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid (CID 87249869) is 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid.

What is the SMILES notation for 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid?

The canonical SMILES for 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid is C/C(=N/NC(=S)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)c1nn(C)c(-c2ccc(C(C)(C)C)cc2)c1O.

What is the InChIKey of 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid?

The InChIKey is WJPHYYFGERNKJM-ZMFRSBBQSA-N. The full InChI is InChI=1S/C24H26N6O5S/c1-13(26-27-23(36)25-16-10-11-17(22(32)33)18(12-16)30(34)35)19-21(31)20(29(5)28-19)14-6-8-15(9-7-14)24(2,3)4/h6-12,31H,1-5H3,(H,32,33)(H2,25,27,36)/b26-13-.

What are the key properties of 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid?

4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid has a molecular weight of 510.58 g/mol, XLogP of 4.41, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 87249869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).