2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C36H51N3O2S2 — CID 3740314

About 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3740314) has the molecular formula C36H51N3O2S2 and a molecular weight of 621.96 g/mol. Its IUPAC name is 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3740314
• Molecular Formula: C36H51N3O2S2
• Molecular Weight: 621.96 g/mol
• Exact Mass: 621.34
• IUPAC Name: 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)C(=C2Sc3ccccc3N2CC)S/C1=N\CCCCOc1ccc(C(C)(C)CC)cc1C(C)(C)CC
• InChI: InChI=1S/C36H51N3O2S2/c1-9-13-23-39-32(40)31(33-38(12-4)28-18-14-15-19-30(28)42-33)43-34(39)37-22-16-17-24-41-29-21-20-26(35(5,6)10-2)25-27(29)36(7,8)11-3/h14-15,18-21,25H,9-13,16-17,22-24H2,1-8H3/b33-31?,37-34-
• InChIKey: SSSKNHHPMQPBDU-VWSNVAGCSA-N
• XLogP: 9.75
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.96
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3740314) is 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=C2Sc3ccccc3N2CC)S/C1=N\CCCCOc1ccc(C(C)(C)CC)cc1C(C)(C)CC.

What is the InChIKey of 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is SSSKNHHPMQPBDU-VWSNVAGCSA-N. The full InChI is InChI=1S/C36H51N3O2S2/c1-9-13-23-39-32(40)31(33-38(12-4)28-18-14-15-19-30(28)42-33)43-34(39)37-22-16-17-24-41-29-21-20-26(35(5,6)10-2)25-27(29)36(7,8)11-3/h14-15,18-21,25H,9-13,16-17,22-24H2,1-8H3/b33-31?,37-34-.

What are the key properties of 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 621.96 g/mol, XLogP of 9.75, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3740314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).