[4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C48H48N4O11S — CID 134550908

About [4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 134550908) has the molecular formula C48H48N4O11S and a molecular weight of 889.00 g/mol. Its IUPAC name is [4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 134550908
• Molecular Formula: C48H48N4O11S
• Molecular Weight: 889.00 g/mol
• Exact Mass: 888.30
• IUPAC Name: [4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccc(OC)nc4s3)c(OC(=O)c3ccc(OCCCCCCOC=O)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C48H48N4O11S/c1-3-43(54)61-29-13-7-6-12-28-60-36-20-16-33(17-21-36)46(55)62-41-30-35(31-49-52-48-50-40-24-25-42(57-2)51-45(40)64-48)44(39-15-9-8-14-38(39)41)63-47(56)34-18-22-37(23-19-34)59-27-11-5-4-10-26-58-32-53/h3,8-9,14-25,30-32H,1,4-7,10-13,26-29H2,2H3,(H,50,52)/b49-31+
• InChIKey: UOCWWHWFDWAWKD-IJPVNJCPSA-N
• XLogP: 9.52
• TPSA: 183.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.00
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of [4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 134550908) is [4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for [4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for [4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccc(OC)nc4s3)c(OC(=O)c3ccc(OCCCCCCOC=O)cc3)c3ccccc23)cc1.

What is the InChIKey of [4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is UOCWWHWFDWAWKD-IJPVNJCPSA-N. The full InChI is InChI=1S/C48H48N4O11S/c1-3-43(54)61-29-13-7-6-12-28-60-36-20-16-33(17-21-36)46(55)62-41-30-35(31-49-52-48-50-40-24-25-42(57-2)51-45(40)64-48)44(39-15-9-8-14-38(39)41)63-47(56)34-18-22-37(23-19-34)59-27-11-5-4-10-26-58-32-53/h3,8-9,14-25,30-32H,1,4-7,10-13,26-29H2,2H3,(H,50,52)/b49-31+.

What are the key properties of [4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

[4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 889.00 g/mol, XLogP of 9.52, 26 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 134550908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).