propan-2-yl 6-[5-[2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C36H36N4O4S2 — CID 3603904

About propan-2-yl 6-[5-[2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

propan-2-yl 6-[5-[2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 3603904) has the molecular formula C36H36N4O4S2 and a molecular weight of 652.84 g/mol. Its IUPAC name is propan-2-yl 6-[5-[2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

• Compound Name: propan-2-yl 6-[5-[2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• PubChem CID: 3603904
• Molecular Formula: C36H36N4O4S2
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.22
• IUPAC Name: propan-2-yl 6-[5-[2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• SMILES: CCN1C(=CC=C2SC(=S)N(CCCCCC(=O)OC(C)C)C2=O)N(c2ccccc2)c2ccc(-c3nc4ccccc4o3)cc21
• InChI: InChI=1S/C36H36N4O4S2/c1-4-38-29-23-25(34-37-27-15-10-11-16-30(27)44-34)18-19-28(29)40(26-13-7-5-8-14-26)32(38)21-20-31-35(42)39(36(45)46-31)22-12-6-9-17-33(41)43-24(2)3/h5,7-8,10-11,13-16,18-21,23-24H,4,6,9,12,17,22H2,1-3H3
• InChIKey: OMBUGIISIOCZBY-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 propan-2-yl 6-[5-[2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The IUPAC name of propan-2-yl 6-[5-[2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 3603904) is propan-2-yl 6-[5-[2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

What is the SMILES notation for propan-2-yl 6-[5-[2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The canonical SMILES for propan-2-yl 6-[5-[2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is CCN1C(=CC=C2SC(=S)N(CCCCCC(=O)OC(C)C)C2=O)N(c2ccccc2)c2ccc(-c3nc4ccccc4o3)cc21.

What is the InChIKey of propan-2-yl 6-[5-[2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The InChIKey is OMBUGIISIOCZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O4S2/c1-4-38-29-23-25(34-37-27-15-10-11-16-30(27)44-34)18-19-28(29)40(26-13-7-5-8-14-26)32(38)21-20-31-35(42)39(36(45)46-31)22-12-6-9-17-33(41)43-24(2)3/h5,7-8,10-11,13-16,18-21,23-24H,4,6,9,12,17,22H2,1-3H3.

What are the key properties of propan-2-yl 6-[5-[2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

propan-2-yl 6-[5-[2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 652.84 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-[5-[2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 3603904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).