tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C31H32FN3O6S3 — CID 59759196

About tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 59759196) has the molecular formula C31H32FN3O6S3 and a molecular weight of 657.81 g/mol. Its IUPAC name is tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
• PubChem CID: 59759196
• Molecular Formula: C31H32FN3O6S3
• Molecular Weight: 657.81 g/mol
• Exact Mass: 657.14
• IUPAC Name: tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
• SMILES: CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCN(c2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cs1
• InChI: InChI=1S/C31H32FN3O6S3/c1-30(2,3)41-28(36)31(4,5)43-29-33-24(20-42-29)18-19-34(44(39,40)27-9-7-6-8-26(27)35(37)38)25-16-12-22(13-17-25)21-10-14-23(32)15-11-21/h6-17,20H,18-19H2,1-5H3
• InChIKey: YKNHWALHMFKJTE-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 119.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 59759196) is tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCN(c2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cs1.

What is the InChIKey of tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The InChIKey is YKNHWALHMFKJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O6S3/c1-30(2,3)41-28(36)31(4,5)43-29-33-24(20-42-29)18-19-34(44(39,40)27-9-7-6-8-26(27)35(37)38)25-16-12-22(13-17-25)21-10-14-23(32)15-11-21/h6-17,20H,18-19H2,1-5H3.

What are the key properties of tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 657.81 g/mol, XLogP of 7.51, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 59759196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).