[2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[2-(4-cyanophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenyl]pent-4-enyl]-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate

C134H157N5O34S3 — CID 158098930

About [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[2-(4-cyanophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenyl]pent-4-enyl]-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate

[2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[2-(4-cyanophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenyl]pent-4-enyl]-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 158098930) has the molecular formula C134H157N5O34S3 and a molecular weight of 2477.93 g/mol. Its IUPAC name is [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[2-(4-cyanophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenyl]pent-4-enyl]-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

• Compound Name: [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[2-(4-cyanophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenyl]pent-4-enyl]-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate
• PubChem CID: 158098930
• Molecular Formula: C134H157N5O34S3
• Molecular Weight: 2477.93 g/mol
• Exact Mass: 2475.99
• IUPAC Name: [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[2-(4-cyanophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenyl]pent-4-enyl]-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCOC(=O)C=C)cc3)c3sc(-c4ccc(C#N)cc4)nc23)cc1.C=CC(=O)OCOc1ccc(C(=C)CCCc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c3nc(-c4ccc(C#N)cc4)sc23)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c3sc(C4Cc5cc(OC)ccc5O4)nc23)cc1
• InChI: InChI=1S/C40H32N2O8S.C38H24N2O14S.C38H29NO12S.18CH4/c1-4-35(43)48-24-46-32-18-13-28(14-19-32)26(3)7-6-8-29-17-22-34(37-38(29)51-39(42-37)30-11-9-27(23-41)10-12-30)50-40(45)31-15-20-33(21-16-31)47-25-49-36(44)5-2;1-3-30(41)47-20-49-37(45)51-26-13-9-24(10-14-26)35(43)53-28-17-18-29(33-32(28)40-34(55-33)23-7-5-22(19-39)6-8-23)54-36(44)25-11-15-27(16-12-25)52-38(46)50-21-48-31(42)4-2;1-4-32(40)47-20-45-25-10-6-22(7-11-25)37(42)50-29-16-17-30(51-38(43)23-8-12-26(13-9-23)46-21-48-33(41)5-2)35-34(29)39-36(52-35)31-19-24-18-27(44-3)14-15-28(24)49-31;;;;;;;;;;;;;;;;;;/h4-5,9-22H,1-3,6-8,24-25H2;3-18H,1-2,20-21H2;4-18,31H,1-2,19-21H2,3H3;18*1H4
• InChIKey: FPACBQSKYXRVBW-UHFFFAOYSA-N
• XLogP: 32.90
• TPSA: 501.99 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 43
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2477.93
LogP ≤ 5	32.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[2-(4-cyanophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenyl]pent-4-enyl]-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate?

The IUPAC name of [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[2-(4-cyanophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenyl]pent-4-enyl]-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate (CID 158098930) is [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[2-(4-cyanophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenyl]pent-4-enyl]-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate.

What is the SMILES notation for [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[2-(4-cyanophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenyl]pent-4-enyl]-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate?

The canonical SMILES for [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[2-(4-cyanophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenyl]pent-4-enyl]-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCOC(=O)C=C)cc3)c3sc(-c4ccc(C#N)cc4)nc23)cc1.C=CC(=O)OCOc1ccc(C(=C)CCCc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c3nc(-c4ccc(C#N)cc4)sc23)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c3sc(C4Cc5cc(OC)ccc5O4)nc23)cc1.

What is the InChIKey of [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[2-(4-cyanophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenyl]pent-4-enyl]-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate?

The InChIKey is FPACBQSKYXRVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O8S.C38H24N2O14S.C38H29NO12S.18CH4/c1-4-35(43)48-24-46-32-18-13-28(14-19-32)26(3)7-6-8-29-17-22-34(37-38(29)51-39(42-37)30-11-9-27(23-41)10-12-30)50-40(45)31-15-20-33(21-16-31)47-25-49-36(44)5-2;1-3-30(41)47-20-49-37(45)51-26-13-9-24(10-14-26)35(43)53-28-17-18-29(33-32(28)40-34(55-33)23-7-5-22(19-39)6-8-23)54-36(44)25-11-15-27(16-12-25)52-38(46)50-21-48-31(42)4-2;1-4-32(40)47-20-45-25-10-6-22(7-11-25)37(42)50-29-16-17-30(51-38(43)23-8-12-26(13-9-23)46-21-48-33(41)5-2)35-34(29)39-36(52-35)31-19-24-18-27(44-3)14-15-28(24)49-31;;;;;;;;;;;;;;;;;;/h4-5,9-22H,1-3,6-8,24-25H2;3-18H,1-2,20-21H2;4-18,31H,1-2,19-21H2,3H3;18*1H4.

What are the key properties of [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[2-(4-cyanophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenyl]pent-4-enyl]-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate?

[2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[2-(4-cyanophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenyl]pent-4-enyl]-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 2477.93 g/mol, XLogP of 32.90, 43 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[2-(4-cyanophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenyl]pent-4-enyl]-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 158098930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).