butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate

C23H25NO4S2 — CID 50873659

About butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate

butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 50873659) has the molecular formula C23H25NO4S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
• PubChem CID: 50873659
• Molecular Formula: C23H25NO4S2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.12
• IUPAC Name: butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(C(C)(C)C)C3=O)o2)cc1
• InChI: InChI=1S/C23H25NO4S2/c1-5-6-13-27-21(26)16-9-7-15(8-10-16)18-12-11-17(28-18)14-19-20(25)24(22(29)30-19)23(2,3)4/h7-12,14H,5-6,13H2,1-4H3/b19-14+
• InChIKey: MIVDNYQQAGUORN-XMHGGMMESA-N
• XLogP: 5.90
• TPSA: 59.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

The IUPAC name of butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (CID 50873659) is butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.

What is the SMILES notation for butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

The canonical SMILES for butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(C(C)(C)C)C3=O)o2)cc1.

What is the InChIKey of butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

The InChIKey is MIVDNYQQAGUORN-XMHGGMMESA-N. The full InChI is InChI=1S/C23H25NO4S2/c1-5-6-13-27-21(26)16-9-7-15(8-10-16)18-12-11-17(28-18)14-19-20(25)24(22(29)30-19)23(2,3)4/h7-12,14H,5-6,13H2,1-4H3/b19-14+.

What are the key properties of butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 443.59 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50873659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).