buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate

C49H44N2O12S — CID 145123540

About buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate

buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate (PubChem CID 145123540) has the molecular formula C49H44N2O12S and a molecular weight of 884.96 g/mol. Its IUPAC name is buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate.

Molecular Properties

• Compound Name: buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate
• PubChem CID: 145123540
• Molecular Formula: C49H44N2O12S
• Molecular Weight: 884.96 g/mol
• Exact Mass: 884.26
• IUPAC Name: buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate
• SMILES: C=CC(=O)CCC(COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC)cc3)c3sc(-c4ccc(C#N)cc4)nc23)cc1)OC(=O)C=C.C=CC=C
• InChI: InChI=1S/C45H38N2O12S.C4H6/c1-5-32(48)16-21-35(57-40(50)7-3)25-54-33-17-12-30(13-18-33)44(51)58-37-22-23-38(42-41(37)47-43(60-42)29-10-8-28(24-46)9-11-29)59-45(52)31-14-19-34(20-15-31)55-26-36(53-4)27-56-39(49)6-2;1-3-4-2/h5-15,17-20,22-23,35-36H,1-3,16,21,25-27H2,4H3;3-4H,1-2H2
• InChIKey: DBRJXQVHRYQOTP-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 186.64 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.96
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate?

The IUPAC name of buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate (CID 145123540) is buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate.

What is the SMILES notation for buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate?

The canonical SMILES for buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate is C=CC(=O)CCC(COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC)cc3)c3sc(-c4ccc(C#N)cc4)nc23)cc1)OC(=O)C=C.C=CC=C.

What is the InChIKey of buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate?

The InChIKey is DBRJXQVHRYQOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N2O12S.C4H6/c1-5-32(48)16-21-35(57-40(50)7-3)25-54-33-17-12-30(13-18-33)44(51)58-37-22-23-38(42-41(37)47-43(60-42)29-10-8-28(24-46)9-11-29)59-45(52)31-14-19-34(20-15-31)55-26-36(53-4)27-56-39(49)6-2;1-3-4-2/h5-15,17-20,22-23,35-36H,1-3,16,21,25-27H2,4H3;3-4H,1-2H2.

What are the key properties of buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate?

buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate has a molecular weight of 884.96 g/mol, XLogP of 8.77, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate is sourced from PubChem (CID 145123540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).