methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate

C25H26N4O5S2 — CID 59693205

About methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate

methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate (PubChem CID 59693205) has the molecular formula C25H26N4O5S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate.

Molecular Properties

• Compound Name: methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate
• PubChem CID: 59693205
• Molecular Formula: C25H26N4O5S2
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.13
• IUPAC Name: methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate
• SMILES: COC(=O)c1ccc(NC(=S)N/N=C(\C)c2csc(-c3ccc(C(C)(C)C)cc3)c2O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H26N4O5S2/c1-14(19-13-36-22(21(19)30)15-6-8-16(9-7-15)25(2,3)4)27-28-24(35)26-17-10-11-18(23(31)34-5)20(12-17)29(32)33/h6-13,30H,1-5H3,(H2,26,28,35)/b27-14+
• InChIKey: RPJLRVZFQHBIBD-MZJWZYIUSA-N
• XLogP: 5.82
• TPSA: 126.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'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 methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate?

The IUPAC name of methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate (CID 59693205) is methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate.

What is the SMILES notation for methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate?

The canonical SMILES for methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate is COC(=O)c1ccc(NC(=S)N/N=C(\C)c2csc(-c3ccc(C(C)(C)C)cc3)c2O)cc1[N+](=O)[O-].

What is the InChIKey of methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate?

The InChIKey is RPJLRVZFQHBIBD-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H26N4O5S2/c1-14(19-13-36-22(21(19)30)15-6-8-16(9-7-15)25(2,3)4)27-28-24(35)26-17-10-11-18(23(31)34-5)20(12-17)29(32)33/h6-13,30H,1-5H3,(H2,26,28,35)/b27-14+.

What are the key properties of methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate?

methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate has a molecular weight of 526.64 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate is sourced from PubChem (CID 59693205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).