[2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate

C25H19N3O4S — CID 45010463

About [2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate

[2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate (PubChem CID 45010463) has the molecular formula C25H19N3O4S and a molecular weight of 457.51 g/mol. Its IUPAC name is [2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate
• PubChem CID: 45010463
• Molecular Formula: C25H19N3O4S
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.11
• IUPAC Name: [2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate
• SMILES: COc1ccc(-c2nnc(NC(=O)/C=C/c3ccccc3OC(=O)c3ccccc3)s2)cc1
• InChI: InChI=1S/C25H19N3O4S/c1-31-20-14-11-18(12-15-20)23-27-28-25(33-23)26-22(29)16-13-17-7-5-6-10-21(17)32-24(30)19-8-3-2-4-9-19/h2-16H,1H3,(H,26,28,29)/b16-13+
• InChIKey: QSGQNYMTOJXVRU-DTQAZKPQSA-N
• XLogP: 5.08
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate?

The IUPAC name of [2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate (CID 45010463) is [2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate.

What is the SMILES notation for [2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate?

The canonical SMILES for [2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate is COc1ccc(-c2nnc(NC(=O)/C=C/c3ccccc3OC(=O)c3ccccc3)s2)cc1.

What is the InChIKey of [2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate?

The InChIKey is QSGQNYMTOJXVRU-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H19N3O4S/c1-31-20-14-11-18(12-15-20)23-27-28-25(33-23)26-22(29)16-13-17-7-5-6-10-21(17)32-24(30)19-8-3-2-4-9-19/h2-16H,1H3,(H,26,28,29)/b16-13+.

What are the key properties of [2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate?

[2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate has a molecular weight of 457.51 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate is sourced from PubChem (CID 45010463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).