amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate

C22H28F3N5O4S — CID 45110977

About amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate

amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate (PubChem CID 45110977) has the molecular formula C22H28F3N5O4S and a molecular weight of 515.56 g/mol. Its IUPAC name is amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate.

Molecular Properties

• Compound Name: amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate
• PubChem CID: 45110977
• Molecular Formula: C22H28F3N5O4S
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.18
• IUPAC Name: amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate
• SMILES: CCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1O/N=C(\CC)C(=O)ON
• InChI: InChI=1S/C22H28F3N5O4S/c1-6-8-11-30-20(35-19(28-30)21(3,4)5)27-17(31)14-12-13(22(23,24)25)9-10-16(14)34-29-15(7-2)18(32)33-26/h9-10,12H,6-8,11,26H2,1-5H3/b27-20+,29-15+
• InChIKey: OHSGYQOBHOAKCX-KHTOFDOCSA-N
• XLogP: 4.36
• TPSA: 121.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate?

The IUPAC name of amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate (CID 45110977) is amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate.

What is the SMILES notation for amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate?

The canonical SMILES for amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate is CCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1O/N=C(\CC)C(=O)ON.

What is the InChIKey of amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate?

The InChIKey is OHSGYQOBHOAKCX-KHTOFDOCSA-N. The full InChI is InChI=1S/C22H28F3N5O4S/c1-6-8-11-30-20(35-19(28-30)21(3,4)5)27-17(31)14-12-13(22(23,24)25)9-10-16(14)34-29-15(7-2)18(32)33-26/h9-10,12H,6-8,11,26H2,1-5H3/b27-20+,29-15+.

What are the key properties of amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate?

amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate has a molecular weight of 515.56 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate is sourced from PubChem (CID 45110977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).