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

C38H52ClN3O2S2 — CID 3497516

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

2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one (PubChem CID 3497516) has the molecular formula C38H52ClN3O2S2 and a molecular weight of 682.44 g/mol. Its IUPAC name is 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one
• PubChem CID: 3497516
• Molecular Formula: C38H52ClN3O2S2
• Molecular Weight: 682.44 g/mol
• Exact Mass: 681.32
• IUPAC Name: 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one
• SMILES: CCN1C(=C2S/C(=N\CCCCOc3ccc(C(C)(C)CC)cc3C(C)(C)CC)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C38H52ClN3O2S2/c1-8-37(4,5)26-18-20-31(29(24-26)38(6,7)9-2)44-23-15-14-22-40-36-42(28-16-12-11-13-17-28)34(43)33(46-36)35-41(10-3)30-25-27(39)19-21-32(30)45-35/h18-21,24-25,28H,8-17,22-23H2,1-7H3/b35-33?,40-36-
• InChIKey: GHDLFNJDKVRSKO-VTOUQYMQSA-N
• XLogP: 10.94
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.44
LogP ≤ 5	10.94
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]-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one?

The IUPAC name of 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one (CID 3497516) is 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one is CCN1C(=C2S/C(=N\CCCCOc3ccc(C(C)(C)CC)cc3C(C)(C)CC)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21.

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

The InChIKey is GHDLFNJDKVRSKO-VTOUQYMQSA-N. The full InChI is InChI=1S/C38H52ClN3O2S2/c1-8-37(4,5)26-18-20-31(29(24-26)38(6,7)9-2)44-23-15-14-22-40-36-42(28-16-12-11-13-17-28)34(43)33(46-36)35-41(10-3)30-25-27(39)19-21-32(30)45-35/h18-21,24-25,28H,8-17,22-23H2,1-7H3/b35-33?,40-36-.

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

2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylimino]-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one has a molecular weight of 682.44 g/mol, XLogP of 10.94, 12 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]-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3497516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).