tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate

C29H37N3O7S2 — CID 129302795

About tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 129302795) has the molecular formula C29H37N3O7S2 and a molecular weight of 603.76 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 129302795
• Molecular Formula: C29H37N3O7S2
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.21
• IUPAC Name: tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCNC(=O)c1cccc(C(=O)N2CCSC2=S)c1OCc1ccccc1
• InChI: InChI=1S/C29H37N3O7S2/c1-29(2,3)39-27(35)31-13-16-37-18-17-36-15-12-30-25(33)22-10-7-11-23(26(34)32-14-19-41-28(32)40)24(22)38-20-21-8-5-4-6-9-21/h4-11H,12-20H2,1-3H3,(H,30,33)(H,31,35)
• InChIKey: YJFUGDFIADPOFI-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 129302795) is tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCNC(=O)c1cccc(C(=O)N2CCSC2=S)c1OCc1ccccc1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is YJFUGDFIADPOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O7S2/c1-29(2,3)39-27(35)31-13-16-37-18-17-36-15-12-30-25(33)22-10-7-11-23(26(34)32-14-19-41-28(32)40)24(22)38-20-21-8-5-4-6-9-21/h4-11H,12-20H2,1-3H3,(H,30,33)(H,31,35).

What are the key properties of tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 603.76 g/mol, XLogP of 4.03, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 129302795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).