3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid

C20H16Cl2N6O5S — CID 59693278

About 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid

3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid (PubChem CID 59693278) has the molecular formula C20H16Cl2N6O5S and a molecular weight of 523.36 g/mol. Its IUPAC name is 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid.

Molecular Properties

• Compound Name: 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid
• PubChem CID: 59693278
• Molecular Formula: C20H16Cl2N6O5S
• Molecular Weight: 523.36 g/mol
• Exact Mass: 522.03
• IUPAC Name: 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid
• SMILES: C/C(=N\NC(=S)Nc1cc(C(=O)O)cc([N+](=O)[O-])c1)c1nn(C)c(-c2ccc(Cl)c(Cl)c2)c1O
• InChI: InChI=1S/C20H16Cl2N6O5S/c1-9(16-18(29)17(27(2)26-16)10-3-4-14(21)15(22)7-10)24-25-20(34)23-12-5-11(19(30)31)6-13(8-12)28(32)33/h3-8,29H,1-2H3,(H,30,31)(H2,23,25,34)/b24-9+
• InChIKey: FTHYXOAMEBDPKS-PGGKNCGUSA-N
• XLogP: 4.42
• TPSA: 154.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.36
LogP ≤ 5	4.42
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 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid?

The IUPAC name of 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid (CID 59693278) is 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid.

What is the SMILES notation for 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid?

The canonical SMILES for 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid is C/C(=N\NC(=S)Nc1cc(C(=O)O)cc([N+](=O)[O-])c1)c1nn(C)c(-c2ccc(Cl)c(Cl)c2)c1O.

What is the InChIKey of 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid?

The InChIKey is FTHYXOAMEBDPKS-PGGKNCGUSA-N. The full InChI is InChI=1S/C20H16Cl2N6O5S/c1-9(16-18(29)17(27(2)26-16)10-3-4-14(21)15(22)7-10)24-25-20(34)23-12-5-11(19(30)31)6-13(8-12)28(32)33/h3-8,29H,1-2H3,(H,30,31)(H2,23,25,34)/b24-9+.

What are the key properties of 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid?

3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid has a molecular weight of 523.36 g/mol, XLogP of 4.42, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 59693278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).