tert-butyl 4-[3-[(5Z)-5-[[4-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate

C30H28F3N3O4S3 — CID 58644222

About tert-butyl 4-[3-[(5Z)-5-[[4-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate

tert-butyl 4-[3-[(5Z)-5-[[4-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (PubChem CID 58644222) has the molecular formula C30H28F3N3O4S3 and a molecular weight of 647.77 g/mol. Its IUPAC name is tert-butyl 4-[3-[(5Z)-5-[[4-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(5Z)-5-[[4-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• PubChem CID: 58644222
• Molecular Formula: C30H28F3N3O4S3
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.12
• IUPAC Name: tert-butyl 4-[3-[(5Z)-5-[[4-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)ccc4CN)cs3)SC2=S)cc1
• InChI: InChI=1S/C30H28F3N3O4S3/c1-29(2,3)40-27(39)17-5-8-21(9-6-17)35-25(37)10-11-36-26(38)24(43-28(36)41)14-22-12-19(16-42-22)23-13-20(30(31,32)33)7-4-18(23)15-34/h4-9,12-14,16H,10-11,15,34H2,1-3H3,(H,35,37)/b24-14-
• InChIKey: AUOVHLGQMOJHPE-OYKKKHCWSA-N
• XLogP: 7.08
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(5Z)-5-[[4-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The IUPAC name of tert-butyl 4-[3-[(5Z)-5-[[4-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (CID 58644222) is tert-butyl 4-[3-[(5Z)-5-[[4-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

What is the SMILES notation for tert-butyl 4-[3-[(5Z)-5-[[4-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The canonical SMILES for tert-butyl 4-[3-[(5Z)-5-[[4-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)ccc4CN)cs3)SC2=S)cc1.

What is the InChIKey of tert-butyl 4-[3-[(5Z)-5-[[4-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The InChIKey is AUOVHLGQMOJHPE-OYKKKHCWSA-N. The full InChI is InChI=1S/C30H28F3N3O4S3/c1-29(2,3)40-27(39)17-5-8-21(9-6-17)35-25(37)10-11-36-26(38)24(43-28(36)41)14-22-12-19(16-42-22)23-13-20(30(31,32)33)7-4-18(23)15-34/h4-9,12-14,16H,10-11,15,34H2,1-3H3,(H,35,37)/b24-14-.

What are the key properties of tert-butyl 4-[3-[(5Z)-5-[[4-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

tert-butyl 4-[3-[(5Z)-5-[[4-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate has a molecular weight of 647.77 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(5Z)-5-[[4-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is sourced from PubChem (CID 58644222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).